diff --git "a/finetuning_datasets/regression/freesolv/freesolv.csv" "b/finetuning_datasets/regression/freesolv/freesolv.csv"
new file mode 100644--- /dev/null
+++ "b/finetuning_datasets/regression/freesolv/freesolv.csv"
@@ -0,0 +1,643 @@
+selfies,smiles,freesolv,standard_inchi_key,cid,Description,chembl_id,canonical_smiles,kg_compound_node_idx
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C],CN(C)C(=O)c1ccc(cc1)OC,-11.01,OCGXPFSUJVHRHA-UHFFFAOYSA-N,,,,COc1ccc(C(=O)N(C)C)cc1,
+[C][S][=Branch1][C][=O][=Branch1][C][=O][Cl],CS(=O)(=O)Cl,-4.87,QARBMVPHQWIHKH-UHFFFAOYSA-N,31297.0,"This molecule appears as a pale yellow corrosive liquid. More dense than water and insoluble in water. Very toxic by ingestion, inhalation, or skin absorption.",,CS(=O)(=O)Cl,
+[C][C][Branch1][C][C][C][=C],CC(C)C=C,1.83,YHQXBTXEYZIYOV-UHFFFAOYSA-N,11239.0,This molecule appears as a colorless volatile liquid with a disagreeable odor. Insoluble in water and less dense than water. Vapors heavier than air. Used to make other chemicals.,,C=CC(C)C,
+[C][C][C][=C][N][=C][C][=N][Ring1][=Branch1],CCc1cnccn1,-5.45,KVFIJIWMDBAGDP-UHFFFAOYSA-N,26331.0,"This molecule is a member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by an ethyl group. Found particularly in cereals and cereal products, it is present in baked or fried potato, bread, roasted peanuts, and cooked shrimp, as well as cocoa, coffee, and tea. It has a musty, nutty, buttery, peanut odor and a chocolate-peanut taste. It has a role as a fragrance, a flavouring agent and a Maillard reaction product., This molecule is a natural product found in Coffea arabica, Houttuynia cordata, and other organisms with data available.",CHEMBL97525,,
+[C][C][C][C][C][C][C][O],CCCCCCCO,-4.21,BBMCTIGTTCKYKF-UHFFFAOYSA-N,8129.0,"Watery colorless liquid with a weak alcohol odor. Floats on water. (USCG, 1999), This molecule is a primary alcohol that is heptane substituted by a hydroxy group at position 1. It has been isolated from Capillipedium parviflorum. It has a role as a plant metabolite, a fragrance and a flavouring agent. It is a primary alcohol and a heptanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Aspalathus linearis, and other organisms with data available.",CHEMBL273459,,
+[C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C],Cc1cc(cc(c1)O)C,-6.27,TUAMRELNJMMDMT-UHFFFAOYSA-N,7948.0,"This molecule is a colorless to off-white crystalline solid. Odor threshold 1 ppm. Taste threshold 0.001 mg/L. (NTP, 1992), This molecule is a member of the class of phenols that phenol substituted by methyl groups at positions 3 and 5. It has a role as a xenobiotic metabolite. It derives from a hydride of a m-xylene.",CHEMBL191740,,
+[C][C][Branch1][C][C][C][Branch1][C][C][C],CC(C)C(C)C,2.34,ZFFMLCVRJBZUDZ-UHFFFAOYSA-N,6589.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point -20 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is an alkane that is butane substituted by a methyl group at positions 2 and 3. It is an alkane and a volatile organic compound. It derives from a hydride of a butane., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL1344453,,
+[C][C][C][C][Branch1][C][C][Branch1][C][C][O],CCCC(C)(C)O,-3.92,WFRBDWRZVBPBDO-UHFFFAOYSA-N,11543.0,"This molecule appears as a colorless liquid. Less dense than water. Vapors heavier than air. Used to make other chemicals., This molecule is a natural product found in Spondias mombin with data available.",CHEMBL450417,,
+[C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C],C[C@@H]1CCCC[C@@H]1C,1.58,KVZJLSYJROEPSQ-OCAPTIKFSA-N,16628.0,This molecule is a cycloalkane.,,CC1CCCCC1C,
+[C][C][C@H1][Branch1][C][C][O],CC[C@H](C)O,-4.62,BTANRVKWQNVYAZ-BYPYZUCNSA-N,444683.0,This molecule is a butan-2-ol. It is an enantiomer of a (2R)-butan-2-ol.,CHEMBL45462,CCC(C)O,
+[C][Branch1][C][Br][Br],C(Br)Br,-1.96,FJBFPHVGVWTDIP-UHFFFAOYSA-N,3024.0,This molecule appears as a colorless liquid with a pleasant odor. Insoluble in water and denser than water. May be toxic by ingestion. Used as a solvent and as a motor fuel.,CHEMBL1229889,,
+[C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][O],CC[C@H](C(C)C)O,-3.88,ISTJMQSHILQAEC-ZCFIWIBFSA-N,6999801.0,"cid is 6999801,compound_name is (3R)-2-methylpentan-3-ol,cid_paras is 6999801,Molecular_Weight is 102.17,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 102.104465066,Monoisotopic_Mass is 102.104465066,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 41.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCC(O)C(C)C,
+[C][C][C][=C][C][=C][C][=N][Ring1][=Branch1],CCc1ccccn1,-4.33,NRGGMCIBEHEAIL-UHFFFAOYSA-N,7523.0,This molecule is a natural product found in Mentha arvensis and Camellia sinensis with data available.,CHEMBL279305,,8951.0
+[C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCC(=O)OCC,-2.49,ICMAFTSLXCXHRK-UHFFFAOYSA-N,10882.0,"This molecule is a fatty acid ester., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Polygala senega, and other organisms with data available.",CHEMBL47483,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][S],c1ccc(cc1)S,-2.55,RMVRSNDYEFQCLF-UHFFFAOYSA-N,7969.0,"This molecule appears as a clear liquid with a repulsive odor. Boiling point 168.3 °C. Insoluble in water and denser than water. Very toxic by ingestion, skin absorption, and by inhalation. Used as a chemical intermediate and in mosquito control.",CHEMBL119405,,
+[C][C][=Branch1][O][=C][C][C][/C][=Branch1][Ring2][=C][\C][O][/C][C],CC(=CCC/C(=C\CO)/C)C,-4.78,GLZPCOQZEFWAFX-YFHOEESVSA-N,643820.0,"This molecule is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and a fragrance.",CHEMBL452683,,168116.0
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1],c1ccc2c(c1)CCC2,-1.46,PQNFLJBBNBOBRQ-UHFFFAOYSA-N,10326.0,This molecule is an ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. It is a member of indanes and an ortho-fused bicyclic hydrocarbon.,CHEMBL370687,,
+[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOc1ccccc1,-2.22,DLRJIFUOBPOJNS-UHFFFAOYSA-N,7674.0,"This molecule is an aromatic ether in which the ether oxygen is bonded to an ethyl and a phenyl group., This molecule is a natural product found in Scutellaria barbata with data available.",CHEMBL499585,,
+[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][Br],c1cc(ccc1O)Br,-5.85,GZFGOTFRPZRKDS-UHFFFAOYSA-N,7808.0,"These molecules is a bromophenol containing only hydroxy and bromo substituents that are para to one another. It has a role as a mouse metabolite, a persistent organic pollutant, a human xenobiotic metabolite, a rat metabolite, a human urinary metabolite and a marine metabolite.",CHEMBL57284,,30133.0
+[C][C][C][C][Branch1][C][C][Branch1][C][C][C],CCCC(C)(C)C,2.88,CXOWYJMDMMMMJO-UHFFFAOYSA-N,11542.0,"This molecule is a natural product found in Perilla frutescens with data available., This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)",,CCCC(C)(C)C,
+[C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C],CC(=O)OCCOC(=O)C,-6.34,JTXMVXSTHSMVQF-UHFFFAOYSA-N,8121.0,"This molecule is a colorless liquid with a mild pleasant odor. Density 9.2 lb /gal. Flash point 191 °F. Boiling point 369 °F. Combustible but requires some effort to ignite. Used in the manufacture of perfumes, printing ink, lacquers and resins.",CHEMBL3186227,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C],CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-6.1,RIZMRRKBZQXFOY-UHFFFAOYSA-N,3286.0,"This molecule is an organophosphate pesticide. Pure ethion is a clear to yellowish liquid with an unpleasant sulfur-like smell. It does not occur naturally in the environment. This molecule is used in agriculture, mainly to control insects on citrus trees, but also on cotton, fruit and nut trees, and some vegetables. It may also be used on lawns and turf grasses, but it is not used in the home for pest control.",CHEMBL1713417,,
+[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][O],C1CCCC(CC1)O,-5.48,QCRFMSUKWRQZEM-UHFFFAOYSA-N,10399.0,"CID is 10399,compound_name is Cycloheptanol,cid_paras is 10399,Molecular_Weight is 114.19,XLogP3 is 1.0,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 114.104465066,Monoisotopic_Mass is 114.104465066,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 53.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL503332,,
+[C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],COC(=O)C1CC1,-4.1,PKAHQJNJPDVTDP-UHFFFAOYSA-N,76122.0,This molecule is a methyl ester derived from cyclopropanecarboxylic acid. It is a methyl ester and a member of cyclopropanes. It is functionally related to a cyclopropanecarboxylic acid.,,COC(=O)C1CC1,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N],c1ccc(cc1)C#N,-4.1,JFDZBHWFFUWGJE-UHFFFAOYSA-N,7505.0,"This molecule appears as a clear colorless liquid with an almond-like odor. Flash point 161 °F. Denser (at 8.4 lb / gal) than water and slightly soluble in water. Used as a specialty solvent and to make other chemicals., This molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a phenyl group. It is a member of benzenes and a nitrile., This molecule is a natural product found in Arctostaphylos uva-ursi with data available., This molecule is a chemical compound of cyanide. It is a useful solvent and a versatile precursor to many derivatives, thus it is often used in organic chemistry. (L588)",CHEMBL15819,,
+[C][C][C][C][C][#N],CCCCC#N,-3.52,RFFFKMOABOFIDF-UHFFFAOYSA-N,8061.0,"This molecule is a clear colorless to yellow liquid. (NTP, 1992), This molecule is a nitrile.",CHEMBL1503158,,
+[C][C][Branch1][C][C][Branch1][C][C][O],CC(C)(C)O,-4.47,DKGAVHZHDRPRBM-UHFFFAOYSA-N,6386.0,"This molecule is a colorless oily liquid with a sharp alcohol odor. Floats and mixes with water. Produces irritating vapor. Freezing point is 78 °F. (USCG, 1999), This molecule is a tertiary alcohol alcohol that is isobutane substituted by a hydroxy group at position 2. It has a role as a human xenobiotic metabolite. It derives from a hydride of an isobutane., This molecule is a natural product found in Psidium guajava with data available.",CHEMBL16502,,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C],CC(C)C(=O)C(C)C,-2.74,HXVNBWAKAOHACI-UHFFFAOYSA-N,11271.0,This molecule is a pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has a role as a metabolite. It is functionally related to a pentan-3-one.,CHEMBL3560924,,
+[C][C][C][=O],CCC=O,-3.43,NBBJYMSMWIIQGU-UHFFFAOYSA-N,527.0,"This molecule appears as a clear colorless liquid with an overpowering fruity-like odor. Less dense than water. Flash point 15 °F. Vapors are heavier than air., This molecule is an aldehyde that consists of ethane bearing a formyl substituent. The parent of the class of propanals. It has a role as an Escherichia coli metabolite. It is an alpha-CH2-containing aldehyde and a member of propanals., This molecule is used in the manufacture of plastics, in the synthesis of rubber chemicals, and as a disinfectant and preservative. Limited information is available on the health effects of propionaldehyde. No information is available on the acute (short-term), chronic (long-term), reproductive, developmental or carcinogenic effects of propionaldehyde in humans. Animal studies have reported that exposure to high levels of propionaldehyde, via inhalation, results in anesthesia and liver damage, and intraperitoneal exposure results in increased blood pressure. EPA has not classified propionaldehyde for carcinogenicity., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Coffea arabica, Perilla frutescens var. frutescens, and other organisms with data available.",CHEMBL275626,,5816.0
+[C][N][Branch1][C][C][C][=O],CN(C)C=O,-7.81,ZMXDDKWLCZADIW-UHFFFAOYSA-N,6228.0,"This molecule appears as a water-white liquid with a faint fishy odor. Flash point 136 °F. Slightly less dense than water. Vapors heavier than air. Toxic by inhalation or skin absorption. May irritate eyes., These molecules is a member of the class of formamides that is formamide in which the amino hydrogens are replaced by methyl groups. It has a role as a polar aprotic solvent, a hepatotoxic agent and a geroprotector. It is a volatile organic compound and a member of formamides. It is functionally related to a formamide., This molecule is used as an industrial solvent and in the production of fibers, films, and surface coatings. Acute (short-term) exposure to dimethylformamide has been observed to damage the liver in animals and in humans. Symptoms of acute exposure in humans include abdominal pain, nausea, vomiting, jaundice, alcohol intolerance, and rashes. Chronic (long-term) occupational exposure to dimethylformamide by inhalation has resulted in effects on the liver and digestive disturbances in workers. Human studies suggested a possible association between dimethylformamide exposure and testicular cancer, but further studies failed to confirm this relationship. EPA has not classified dimethylformamide with respect to its carcinogenicity., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nicotiana tabacum and Cystoseira barbata with data available., This molecule is a clear liquid that has been widely used in industries as a solvent, an additive, or an intermediate because of its extensive miscibility with water and most common organic solvents. Its health effects include hepatotoxicity and male reproductoxicity, possibly linked with mitochondrial DNA (mtDNA) alterations including mtDNA common deletion (delta-mtDNA4977) and mtDNA copy number; during the biotransformation of DMF in the body, free radicals are formed, including hydroxyl radicals. The world-wide consumption of DMF in 2001 was approximately 285,000 metric tonnes and most of that was used as an industrial solvent. Overexposure to DMF could result in hepatotoxicity, alcohol intolerance, possible embryotoxicity and teratogenicity in humans and animals, and decline of human sperm motility. Based on its wide application and a wide range of toxic effects, DMF has been selected as one of the four priority compounds for human field studies by the National Toxicology Program (NTP) of the US National Institute of Environmental Health Sciences (NIEHS). The current permissible exposure limit for DMF in the working environment is 10 ppm in both USA and Taiwan. The concentrations of two major DMF metabolites in urine, N-methylformamide (U-NMF) of 15 mg/L and N-acetyl-S-(N-methylcarbamoyl) cysteine (U-AMCC) of 40 mg/L, were recommended as the biological exposure indices (BEIs) by the American Conference of Governmental Industrial Hygienists for DMF exposure in workplace. (A7735).",CHEMBL268291,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C],Cc1ccc(cc1)C,-0.8,URLKBWYHVLBVBO-UHFFFAOYSA-N,7809.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. Freezing point is 56 °F. (USCG, 1999), This molecule is a xylene with methyl groups at positions 1 and 4., This molecule is a natural product found in Psidium guajava, Lepidium meyenii, and other organisms with data available., This molecule is an aromatic hydrocarbon based on benzene with two methyl substituents with the chemical formula C8H10 or C6H4(CH3)2. The p stands for para, identifying the location of the methyl groups as across from one another. Overexposure of p-xylene in humans can cause headache, fatigue, dizziness, listlessness, confusion, irritability, gastrointestinal disturbances including nausea and loss of appetite, flushing of the face, and a feeling of increased body heat. This molecule vapor exposure over the recommended exposure limit of 100 parts per million (ppm) can cause irritation to eye, nose, and throat and possible chest tightening and an abnormal gait.",CHEMBL31561,,14494.0
+[C][=C][C][C][=C],C=CCC=C,0.93,QYZLKGVUSQXAMU-UHFFFAOYSA-N,11587.0,"This molecule appears as a colorless liquid. Less dense than water and insoluble in water. Hence floats on water. (USCG, 1999)",,C=CCC=C,
+[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],Cc1cccc(c1C)Nc2ccccc2C(=O)O,-6.78,HYYBABOKPJLUIN-UHFFFAOYSA-N,4044.0,"This molecule is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,3-dimethylphenyl group. Although classed as a non-steroidal anti-inflammatory drug, its anti-inflammatory properties are considered to be minor. It is used to relieve mild to moderate pain, including headaches, dental pain, osteoarthritis and rheumatoid arthritis. It has a role as an analgesic, an antirheumatic drug, a non-steroidal anti-inflammatory drug, an antipyretic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor, an environmental contaminant and a xenobiotic. It is an aminobenzoic acid and a secondary amino compound.",CHEMBL686,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)c1ccccc1,-9.29,IMNDHOCGZLYMRO-UHFFFAOYSA-N,,,CHEMBL453210,,
+[C][C][N][C][C],CCNCC,-4.07,HPNMFZURTQLUMO-UHFFFAOYSA-N,8021.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Density 5.9 lb / gal. Flash point -15 °F. A respiratory irritant. Corrosive to the eyes and skin. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.,CHEMBL1189,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],CC(C)(C)c1ccc(cc1)O,-5.91,QHPQWRBYOIRBIT-UHFFFAOYSA-N,7393.0,"Crystals or practically white flakes. Has a disinfectant-like odor. May float or sink in water. Insoluble in water. (NTP, 1992)",CHEMBL16217,,5872.0
+[C][C][Branch1][C][C][C][C][O][C][=O],CC(C)CCOC=O,-2.13,XKYICAQFSCFURC-UHFFFAOYSA-N,8052.0,"This molecule is the formate ester of isoamylol. It is functionally related to an isoamylol., This molecule is a natural product found in Plectranthus glabratus with data available.",,CC(C)CCOC=O,
+[C][C][C][C][C][C][C][C][C][C][O],CCCCCCCCCCO,-3.64,MWKFXSUHUHTGQN-UHFFFAOYSA-N,8174.0,This molecule appears as a clear colorless liquid with a sweet fat-like odor. Flash point 180 °F. Less dense than water and insoluble in water. Vapors are heavier than air.,CHEMBL25363,,
+[C][C][C][=Branch1][C][=O][O][C][C],CCC(=O)OCC,-2.68,FKRCODPIKNYEAC-UHFFFAOYSA-N,7749.0,"This molecule appears as a clear colorless liquid with a pineapple-like odor. Flash point 54 °F. Less dense than water and insoluble in water. Vapors are heavier than air., This molecule is a propanoate ester of ethanol. It has a role as a metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Acca sellowiana, Malus pumila, and other organisms with data available.",CHEMBL44115,,
+[C][C][C][C][C][C][C][C][C],CCCCCCCCC,3.13,BKIMMITUMNQMOS-UHFFFAOYSA-N,8141.0,"This molecule appears as a clear colorless liquid with a sharp odor. Flash point 86 °F. Insoluble in water and less dense than water. Contact may irritate eyes and possibly injury the cornea. May irritate skin. Vapor inhalation may cause irritation. Prolonged inhalation may lead to breathing difficulty. Ingestion causes abdominal discomfort, nausea and diarrhea., This molecule is a straight chain alkane composed of 9 carbon atoms. It has a role as a volatile oil component and a plant metabolite., This molecule is a natural product found in Hypericum foliosum, Hypericum gentianoides, and other organisms with data available.",CHEMBL335900,,
+[C][C][=Branch1][C][=O][N][C],CC(=O)NC,-10.0,OHLUUHNLEMFGTQ-UHFFFAOYSA-N,6582.0,This molecule is a monocarboxylic acid amide that is the N-methyl derivative of acetamide. It has a role as a metabolite. It is a member of acetamides and a monocarboxylic acid amide. It is functionally related to an acetamide.,CHEMBL11544,,
+[C][C][C][C][C][C][C][C][=C],CCCCCCCC=C,2.06,JRZJOMJEPLMPRA-UHFFFAOYSA-N,31285.0,"This molecule is a colorless liquid with an odor of gasoline. Floats on water. Flammable, irritating vapor is produced.",,C=CCCCCCCC,
+[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O],c1ccc2cc(ccc2c1)O,-8.11,JWAZRIHNYRIHIV-UHFFFAOYSA-N,8663.0,"This molecule is a naphthol carrying a hydroxy group at position 2. It has a role as an antinematodal drug, a genotoxin, a human xenobiotic metabolite, a mouse metabolite, a human urinary metabolite and a radical scavenger.",CHEMBL14126,,
+[C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl],c1cc(c(cc1Cl)Cl)Cl,-1.12,PBKONEOXTCPAFI-UHFFFAOYSA-N,13.0,"This molecule appears as colorless liquid or white solid with a sharp chlorobenzene odor. Melting point 16.95 °C (62.5 °F). (USCG, 1999)",CHEMBL296348,,
+[C][Branch2][Ring1][Ring1][C@H1][Branch1][#C][C@H1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][O][O][O][O],C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,-23.62,FBPFZTCFMRRESA-KVTDHHQDSA-N,6251.0,"This molecule appears as odorless white crystalline powder or free-flowing granules. Sweet taste. (NTP, 1992)",CHEMBL689,,
+[C][C][C][C][=Branch1][C][=O][O][C],CCCC(=O)OC,-2.83,UUIQMZJEGPQKFD-UHFFFAOYSA-N,12180.0,"This molecule appears as a clear colorless liquid. Flash point 57 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors heavier than air., This molecule is a fatty acid ester., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Myrtus communis, Peristeria elata, and other organisms with data available.",CHEMBL15859,,
+[C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=O][O],c1ccc(c(c1)C=O)O,-4.68,SMQUZDBALVYZAC-UHFFFAOYSA-N,6998.0,"Liquid; colorless or pale yellow; bitter almond odor. Sinks and mixes slowly in water. (USCG, 1999), This molecule is a hydroxybenzaldehyde carrying a hydroxy substituent at position 2. It has a role as a nematicide and a plant metabolite., This molecule is a natural product found in Castanopsis cuspidata, Cinnamomum sieboldii, and other organisms with data available., This molecule is found in common buckwheat. This molecule is present in cinnamon (Cinnamomum versum). This molecule is a flavouring ingredient.",CHEMBL108925,,64012.0
+[C][C][N][C][Ring1][Ring2],C1CNC1,-5.56,HONIICLYMWZJFZ-UHFFFAOYSA-N,10422.0,"This molecule is a saturated organic heteromonocyclic parent, a member of azetidines and an azacycloalkane.",CHEMBL2171713,,
+[C][C][C][N][C][C][C],CCCNCCC,-3.65,WEHWNAOGRSTTBQ-UHFFFAOYSA-N,8902.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.,CHEMBL3185961,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],c1ccc(cc1)N,-5.49,PAYRUJLWNCNPSJ-UHFFFAOYSA-N,6115.0,"This molecule is a clear to slightly yellow liquid with a characteristic odor. It does not readily evaporate at room temperature. This molecule is slightly soluble in water and mixes readily with most organic solvents. This molecule is used to make a wide variety of products such as polyurethane foam, agricultural chemicals, synthetic dyes, antioxidants, stabilizers for the rubber industry, herbicides, varnishes and explosives, This molecule appears as a yellowish to brownish oily liquid with a musty fishy odor. Melting point -6 °C; boiling point 184 °C; flash point 158 °F. Denser than water (8.5 lb / gal) and slightly soluble in water. Vapors heavier than air. Toxic by skin absorption and inhalation. Produces toxic oxides of nitrogen during combustion. Used to manufacture other chemicals, especially dyes, photographic chemicals, agricultural chemicals and others., This molecule is a primary arylamine in which an amino functional group is substituted for one of the benzene hydrogens. It is a primary arylamine and a member of anilines., This molecule is an organic compound with the formula C6H5NH2. Consisting of an amine attached to a benzene ring, aniline is the prototypical aromatic amine. Being a precursor to many industrial chemicals, its main use is in the manufacture of precursors to polyurethane. Like most volatile amines, it possesses the somewhat unpleasant odour of rotten fish. Aniline is colorless, but it slowly oxidizes and resinifies in air, giving a red-brown tint to aged samples., This molecule is produced or used. The acute (short-term) and chronic (long-term) effects of aniline in humans consist mainly of effects on the lung, such as upper respiratory tract irritation and congestion. Chronic exposure may also result in effects on the blood. Human cancer data are insufficient to conclude that aniline is a cause of bladder tumors while animal studies indicate that aniline causes tumors of the spleen. EPA has classified aniline as a Group B2, probable human carcinogen., This molecule is a natural product found in Camellia sinensis and Trigonella foenum-graecum with data available., This molecule is an organic chemical compound, specifically a primary aromatic amine. It consists of a benzene ring attached to an amino group. This molecule is oily and, although colorless, it can be slowly oxidized and resinified in air to form impurities which can give it a red-brown tint. Its boiling point is 184 degree centigrade and its melting point is -6 degree centegrade. It is a liquid at room temperature. Like most volatile amines, it possesses a somewhat unpleasant odour of rotten fish, and also has a burning aromatic taste; it is a highly acrid poison. It ignites readily, burning with a large smoky flame. This molecule reacts with strong acids to form salts containing the anilinium (or phenylammonium) ion (C6H5-NH3+), and reacts with acyl halides (such as acetyl chloride (ethanoyl chloride), CH3COCl) to form amides. The amides formed from aniline are sometimes called anilides, for example CH3-CO-NH-C6H5 is acetanilide, for which the modern name is N-phenyl ethanamide. Like phenols, aniline derivatives are highly reactive in electrophilic substitution reactions. For example, sulfonation of aniline produces sulfanilic acid, which can be converted to sulfanilamide. Sulfanilamide is one of the sulfa drugs which were widely used as antibacterial in the early 20th century. This molecule was first isolated from the destructive distillation of indigo in 1826 by Otto Unverdorben. In 1834, Friedrich Runge isolated from coal tar a substance which produced a beautiful blue color on treatment with chloride of lime; this he named kyanol or cyanol. In 1841, C. J. Fritzsche showed that by treating indigo with caustic potash it yielded an oil, which he named aniline, from the specific name of one of the indigo-yielding plants, Indigofera anil, anil being derived from the Sanskrit, dark-blue.",CHEMBL538,,
+[C][Branch1][C][F][Branch1][C][F][Branch1][C][F][F],C(F)(F)(F)F,3.12,TXEYQDLBPFQVAA-UHFFFAOYSA-N,6393.0,"This molecule is a colorless nonflammable gas. It is shipped as a liquid under pressure. It may be narcotic at high concentrations. Under prolonged exposure to fire or heat the containers may rupture violently and rocket. It is used as a refrigerant., This molecule is a fluorocarbon and a member of fluoromethanes. It has a role as a refrigerant.",,FC(F)(F)F,
+[C][C][C@@H1][Branch1][C][C][C][O],CC[C@@H](C)CO,-4.42,QPRQEDXDYOZYLA-RXMQYKEDSA-N,637572.0,This molecule is a 2-methylbutan-1-ol. It is an enantiomer of a (S)-2-methylbutan-1-ol.,CHEMBL451923,CCC(C)CO,
+[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][I],c1ccc(c(c1)O)I,-6.2,KQDJTBPASNJQFQ-UHFFFAOYSA-N,10784.0,This molecule is a 2-halophenol and an iodophenol.,CHEMBL225564,,
+[C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C],COc1cccc(c1O)OC,-6.96,KLIDCXVFHGNTTM-UHFFFAOYSA-N,7041.0,This molecule is a member of the class of phenols that is phenol substituted by methoxy groups at positions 2 and 6. It has a role as a plant metabolite. It is a member of phenols and a dimethoxybenzene.,CHEMBL109652,,
+[C][C][C][#C],CCC#C,-0.16,KDKYADYSIPSCCQ-UHFFFAOYSA-N,7846.0,"This molecule appears as a colorless gas. Denser than air. Prolonged exposure to intense heat may cause the containers to rupture violently and rocket., This molecule is a terminal acetylenic compound that is butane carrying a triple bond at position 1. It is an alkyne and a terminal acetylenic compound.",,C#CCC,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F],c1ccc(cc1)C(F)(F)F,-0.25,GETTZEONDQJALK-UHFFFAOYSA-N,7368.0,This molecule appears as a clear colorless liquid with an aromatic odor. Flash point of 54 °F. Vapors are heavier than air. Insoluble in water and slightly denser than water. May be toxic by inhalation.,CHEMBL15897,,
+[N][N],NN,-9.3,OAKJQQAXSVQMHS-UHFFFAOYSA-N,9321.0,"These molecules are clear, colorless liquids with an ammonia-like odor. There are many kinds of hydrazine compounds, including hydrazine, 1,1-dimethylhydrazine, and 1,2-dimethylhydrazine. Small amounts of hydrazine occur naturally in plants. Most hydrazines are manufactured for use as rocket propellants and fuels, boiler water treatments, chemical reactants, medicines, and in cancer research. These molecules are highly reactive and easily catch fire.",CHEMBL1237174,,
+[C][C][=C][C][=C][C][=N][Ring1][=Branch1],Cc1ccccn1,-4.63,BSKHPKMHTQYZBB-UHFFFAOYSA-N,7975.0,"This molecule is a colorless liquid with a strong, unpleasant odor. Floats on water. Poisonous vapor is produced. (USCG, 1999), This molecule is a methylpyridine carrying a methyl substituent at position 2., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Mentha arvensis, Rumex obtusifolius, and other organisms with data available.",CHEMBL15732,,5645.0
+[C][C][N][C][=N][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][Cl][N][C][C],CCNc1nc(nc(n1)Cl)NCC,-10.22,ODCWYMIRDDJXKW-UHFFFAOYSA-N,5216.0,"This molecule is a white to off-white crystalline powder. (NTP, 1992)",CHEMBL1605837,,313360.0
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][Cl][Cl],c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl,-3.56,YCIYTXRUZSDMRZ-UHFFFAOYSA-N,34586.0,"This molecule is one of 75 chlorinated dibenzo-p-dioxin (CDD) congeners. CDDs are a class of manufactured chemicals that consist of dioxin skeletel structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)",,Clc1cc2c(cc1Cl)Oc1ccccc1O2,
+[C][C][C][C][C][C][C][C][N],CCCCCCCCN,-3.65,IOQPZZOEVPZRBK-UHFFFAOYSA-N,8143.0,"This molecule appears as a yellow liquid with an ammonia-like odor. Insoluble in water and less dense than water. Hence floats on water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",CHEMBL1160509,,
+[N],N,-4.29,QGZKDVFQNNGYKY-UHFFFAOYSA-N,222.0,"This molecule occurs naturally and is produced by human activity. It is an important source of nitrogen which is needed by plants and animals. Bacteria found in the intestines can produce ammonia. This molecule is a colorless gas with a very distinct odor. This odor is familiar to many people because ammonia is used in smelling salts, many household and industrial cleaners, and window-cleaning products. This molecule gas can be dissolved in water. This kind of ammonia is called liquid ammonia or aqueous ammonia. Once exposed to open air, liquid ammonia quickly turns into a gas. This molecule is applied directly into soil on farm fields, and is used to make fertilizers for farm crops, lawns, and plants. Many household and industrial cleaners contain ammonia., This molecule appears as a clear colorless liquid consisting of ammonia dissolved in water. Corrosive to tissue and metals. Although ammonia is lighter than air, the vapors from a leak will initially hug the ground. Long term exposure to low concentrations or short term exposure to high concentrations may result in adverse health conditions from inhalation. Prolonged exposure of containers to fire or heat may result in their violent rupturing and rocketing., This molecule appears as a clear colorless gas with a strong odor. Shipped as a liquid under its own vapor pressure. Density (liquid) 6 lb / gal. Contact with the unconfined liquid can cause frostbite. Gas generally regarded as nonflammable but does burn within certain vapor concentration limits and with strong ignition. Fire hazard increases in the presence of oil or other combustible materials. Although gas is lighter than air, vapors from a leak initially hug the ground. Prolonged exposure of containers to fire or heat may cause violent rupturing and rocketing. Long-term inhalation of low concentrations of the vapors or short-term inhalation of high concentrations has adverse health effects. Used as a fertilizer, as a refrigerant, and in the manufacture of other chemicals.   Rate of onset: Immediate  Persistence: Minutes  Odor threshold: 17 ppm  Source/use/other hazard: Explosives manufacture; pesticides; detergents industry., This molecule appears as a colorless aqueous liquid solution with a strong odor of ammonia. Both liquid and vapors extremely irritating, especially to the eyes., This molecule is an azane that consists of a single nitrogen atom covelently bonded to three hydrogen atoms. It has a role as a nucleophilic reagent, a neurotoxin, a metabolite, an EC 3.5.1.4 (amidase) inhibitor, a refrigerant and a mouse metabolite. It is an azane, a mononuclear parent hydride and a gas molecular entity. It is a conjugate base of an ammonium. It is a conjugate acid of an azanide., This molecule is a naturally-occurring compound with a chemical formula NH3 and structure of trigonal pyramidal geometry. It is a colorless gas with a pungent smell, and become NH4, or ammonium ion, when in water. Although ammonia is used as a food additive in the anhydrous form and serves as a starting material in pharmaceutical and commercial products, it is caustic and hazardous when concentrated. This molecule gas has been used in the clinical setting as a respiratory stimulant to prevent fainting. The radiolabelled form of ammonia, ammonia N 13, is intravenously administered as a radioactive diagnostic agent for Positron Emission Tomography (PET) imaging of the myocardium to evaluate myocardial perfusion. This molecule is a natural byproduct of biological and chemical reactions, including decomposition of organic matter, including plants, animals, and animal wastes. It is present in normally present in all tissues constituting a metabolic pool, where it is mostly taken up by glutamic acid and take part in transamination and other reactions, including the synthesis of protein by the Krebs-Hanseleit cycle in the liver. It is proposed that human adults produce about 1000 mmol of ammonia daily, most of which undergoes excretion in the urine., This molecule is an inorganic compound composed of a single nitrogen atom covalently bonded to three hydrogen atoms that is an amidase inhibitor and neurotoxin. It is both manufactured and produced naturally from bacterial processes and the breakdown of organic matter. This molecule is used in many industrial processes, and as a fertilizer and refrigerant. It is characterized as a colorless gas or compressed liquid with a pungent odor and exposure occurs by inhalation, ingestion, or contact., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Iochroma fuchsioides, Cannabis sativa, and other organisms with data available., This molecule is a colorless alkaline gas with a characteristic sharp smell. This molecule is one of the most abundant nitrogen-containing compounds in the atmosphere. It is an irritant with a characteristic pungent odor, which is widely used in industry. Inasmuch as ammonia is highly soluble in water and, upon inhalation, is deposited in the upper airways, occupational exposures to ammonia have commonly been associated with sinusitis, upper airway irritation, and eye irritation. Acute exposures to high levels of ammonia have also been associated with diseases of the lower airways and interstitial lung. This molecule has been shown to be a neurotoxin that predominantly affects astrocytes. Disturbed mitochondrial function and oxidative stress, factors implicated in the induction of the mitochondrial permeability transition, appear to be involved in the mechanism of ammonia neurotoxicity. This molecule is formed in nearly all tissues and organs of the vertebrate organism; it is the most common endogenous neurotoxic compounds. This molecule can affect the glutamatergic and GABAergic neuronal systems, the two prevailing neuronal systems of the cortical structures. This molecule is well recognized to be central in the pathogenesis of hepatic encephalopathy and has been of importance to generations dating back to the early Egyptians. The gut produces ammonia which is metabolized in the liver and almost all organ systems are involved in ammonia metabolism. Colonic bacteria produce ammonia by splitting urea and other amino acids, however this does not explain hyperammonemia and hepatic encephalopathy. The alternative explanation is that hyperammonemia is the result of intestinal breakdown of amino acids, especially glutamine. The intestines have significant glutaminase activity, predominantly located in the enterocytes. On the other hand, this organ has only a little glutamine synthetase activity, making it a major glutamine-consuming organ. In addition to the intestine, the kidney is an important source of blood ammonia in patients with liver disease. This molecule is also taken up by the muscle and brain in hepatic coma, and there is confirmation that ammonia is metabolized in muscle. The excessive formation of ammonia in the brains of Alzheimer's disease patients has been demonstrated, and it has been shown that some Alzheimer's disease patients exhibit elevated blood ammonia concentrations. This molecule is the most important natural modulator of lysosomal protein processing: there is evidence for the involvement of aberrant lysosomal processing of beta-amyloid precursor protein (beta-APP) in the formation of amyloid deposits. Inflammatory processes and activation of microglia are widely believed to be implicated in the pathology of Alzheimer's disease. This molecule is able to affect the characteristic functions of microglia, such as endocytosis, and cytokine production. Based on these facts, an ammonia-based hypothesis for Alzheimer's disease has been suggested. (A7717, A7718, A7719, A7720, A7721).",CHEMBL1160819,,
+[C][=C][C][=C][Branch1][#C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],c1ccc(c(c1)C(F)(F)F)C(F)(F)F,1.07,XXZOEDQFGXTEAD-UHFFFAOYSA-N,,,,FC(F)(F)c1ccccc1C(F)(F)F,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],COC(=O)c1ccc(cc1)O,-9.51,LXCFILQKKLGQFO-UHFFFAOYSA-N,7456.0,"This molecule is a 4-hydroxybenzoate ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with methanol. It is the most frequently used antimicrobial preservative in cosmetics. It occurs naturally in several fruits, particularly in blueberries. It has a role as a plant metabolite, an antimicrobial food preservative, a neuroprotective agent and an antifungal agent.",CHEMBL325372,,
+[C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCc1ccccc1,-0.23,PWATWSYOIIXYMA-UHFFFAOYSA-N,10864.0,This molecule is a member of benzenes.,,CCCCCc1ccccc1,
+[C][C][Branch1][C][F][F],CC(F)F,-0.11,NPNPZTNLOVBDOC-UHFFFAOYSA-N,6368.0,"This molecule is colorless, odorless gas shipped as a liquefied gas under its vapor pressure. Contact with the liquid can cause frostbite. It is easily ignited. Its vapors are heavier than air and a flame can travel back to the source of leak very easily. This leak can be either a liquid or vapor leak. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or heat the containers may rupture violently and rocket.",CHEMBL325493,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=Branch1][=Branch2][=C][Branch1][Branch1][C][=N][Ring1][#Branch1][N][Cl],c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl,-16.43,WYKYKTKDBLFHCY-UHFFFAOYSA-N,15546.0,"This molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a phenyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organochlorine compound, a primary amino compound and a member of benzenes.",CHEMBL1525705,,
+[C][=C][C][=C],C=CC=C,0.56,KAKZBPTYRLMSJV-UHFFFAOYSA-N,7845.0,"This molecule is a chemical made from the processing of petroleum. It is the 36th highest volume chemical produced in the United States. It is a colorless gas with a mild gasoline-like odor. About 75% of the manufactured 1,3-butadiene is used to make synthetic rubber. Synthetic rubber is widely used for tires on cars and trucks. This molecule is also used to make plastics including acrylics. Small amounts are found in gasoline.",CHEMBL537970,,
+[C][N][Branch1][C][C][C],CN(C)C,-3.2,GETQZCLCWQTVFV-UHFFFAOYSA-N,1146.0,"This molecule appears as a colorless gas with a fishlike odor at low concentrations changing to ammonia-like odor at higher concentrations. Shipped as a liquid under its own vapor pressure. Contact with the unconfined liquid can cause frostbite from evaporative cooling or chemical type burns. The gasis corrosive and dissolves in water to form flammable, corrosive solutions. Gas is an asphyxiate by the displacement of air. Produces toxic oxides of nitrogen during combustion. Prolonged exposure to heat can cause the containers to rupture violently and rocket. Long-term inhalation of low concentrations or short -term inhalation of high concentrations has adverse health effects.",CHEMBL439723,,
+[C][C][C][C][C][C][=Branch1][C][=O][N],CCCCCC(=O)N,-9.31,ALBYIUDWACNRRB-UHFFFAOYSA-N,12332.0,"This molecule appears as colorless crystals. (NTP, 1992), This molecule is a fatty amide of hexanoic acid. It is a primary carboxamide and a primary fatty amide. It is functionally related to a hexanoic acid.",CHEMBL1523958,,
+[C][C][Branch1][C][C][C][O][N+1][=Branch1][C][=O][O-1],CC(C)CO[N+](=O)[O-],-1.88,LNNXFUZKZLXPOF-UHFFFAOYSA-N,,,CHEMBL401409,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][N][=O][N][C][C][O],c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO,-14.21,DQIHOZJLTDMMSG-UHFFFAOYSA-N,,,,O=C1c2ccccc2C(=O)c2c(NCCO)cccc21,
+[C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O],C(CO[N+](=O)[O-])O,-8.18,HTKIMWYSDZQQBP-UHFFFAOYSA-N,,,CHEMBL4172056,,
+[C][C][C][C][C][C][C][=Branch1][C][=O][C],CCCCCCC(=O)C,-2.88,ZPVFWPFBNIEHGJ-UHFFFAOYSA-N,8093.0,"This molecule is a methyl ketone that is octane substituted by an oxo group at position 2. It has a role as a metabolite., This molecule is a natural product found in Vaccinium macrocarpon, Aspalathus linearis, and other organisms with data available.",CHEMBL18549,,
+[C][N][C][C][N][C][C][Ring1][=Branch1],CN1CCNCC1,-7.77,PVOAHINGSUIXLS-UHFFFAOYSA-N,53167.0,This molecule is a N-methylpiperazine.,CHEMBL1011,,
+[C][C][N],CCN,-4.5,QUSNBJAOOMFDIB-UHFFFAOYSA-N,6341.0,This molecule appears as a colorless liquid or a gas (boiling point 62 °F) with an odor of ammonia. Flash point less than 0 °F. Density of liquid 5.7 lb / gal. Corrosive to the skin and eyes. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Exposure of the closed container to intense heat may cause it to rupture violently and rocket.,CHEMBL14449,,
+[C][C][=C][C][=C][C][=C][Ring1][#Branch1],C1C=CC=CC=C1,-0.99,CHVJITGCYZJHLR-UHFFFAOYSA-N,11000.0,"This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals., This molecule is a cycloheptatriene with unsaturation at positions 1, 3 and 5. It is an annulene and a cycloheptatriene.",,C1=CC=CCC=C1,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O],c1ccc2c(c1)Cc3ccccc3C2,-3.78,WPDAVTSOEQEGMS-UHFFFAOYSA-N,,,CHEMBL125337,,
+[C][C][Branch1][C][Cl][Cl],CC(Cl)Cl,-0.84,SCYULBFZEHDVBN-UHFFFAOYSA-N,6365.0,"This molecule is a colorless, oily liquid with a sweet odor. It evaporates easily at room temperature and burns easily. It does not occur naturally in the environment.In the past, 1,1-dichloroethane was used as a surgical anesthetic, but it is no longer used this way. Today it is used primarily to make other chemicals, to dissolve substances such as paint, varnish, and finish removers, and to remove grease.",CHEMBL45079,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],COc1cccc(c1)O,-7.66,ASHGTJPOSUFTGB-UHFFFAOYSA-N,9007.0,"This molecule is a member of the class of phenols that is phenol having a methoxy-substituent at the 3-position. It is a member of phenols and a monomethoxybenzene. It is functionally related to a resorcinol., This molecule is a natural product found in Eriogonum brevicaule, Sedum crassularia, and other organisms with data available.",CHEMBL57891,,
+[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Ring2][=C][Ring1][#Branch2][C][C][Ring1][=Branch1],c1cc2cccc3c2c(c1)CC3,-3.15,CWRYPZZKDGJXCA-UHFFFAOYSA-N,6734.0,"This molecule appears as white needles. Melting point 93.6 °C. Soluble in hot alcohol. Denser than water and insoluble in water. Hence sinks in water. May irritate skin and mucous membranes. Emits acrid smoke and irritating fumes when heated to decomposition. Derived from coal tar and used to make dyes, pharmaceuticals, insecticides, fungicides, and plastics.",CHEMBL1797271,,
+[C][C][C][C][C][C][C][C][Br],CCCCCCCCBr,0.52,VMKOFRJSULQZRM-UHFFFAOYSA-N,,,CHEMBL156047,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O],c1ccc(cc1)CO,-6.62,WVDDGKGOMKODPV-UHFFFAOYSA-N,244.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Slightly denser than water. Flash point 194 °F. Boiling point 401 °F. Contact may irritate skin, eyes, and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals., This molecule is an aromatic alcohol that consists of benzene bearing a single hydroxymethyl substituent. It has a role as a solvent, a metabolite, an antioxidant and a fragrance., This molecule is a Pediculicide., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available.",CHEMBL720,,
+[C][=C][Branch1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][Br],c1c(c(=O)[nH]c(=O)[nH]1)Br,-18.17,LQLQRFGHAALLLE-UHFFFAOYSA-N,5802.0,"This molecule is a white powder. (NTP, 1992)",CHEMBL144730,,
+[C][C][C][C],CCCC,2.1,IJDNQMDRQITEOD-UHFFFAOYSA-N,7843.0,"This molecule is a colorless gas with a faint petroleum-like odor. For transportation it may be stenched. It is shipped as a liquefied gas under its vapor pressure. Contact with the liquid can cause frostbite. It is easily ignited. Its vapors are heavier than air. Any leak can be either liquid or vapor. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used as a fuel, an aerosol propellant, in cigarette lighters, and to make other chemicals., This molecule is a straight chain alkane composed of 4 carbon atoms. It has a role as a food propellant and a refrigerant. It is a gas molecular entity and an alkane., This molecule is a natural product found in Stemona tuberosa and Calendula officinalis with data available., This molecule is a hydrocarbon and one of two isomers of butane. Butanes are highly flammable, colorless, odorless, easily liquefied gases. They are components of gasoline and can also be used as refrigerants and propellants in aerosol sprays. Butane gas is sold bottled as a fuel for cooking and camping and is also found in cigarette lighters. Butane is a simple asphyxiant and commonly used substance of abuse that is responsible for a large number of ""solvent related"" deaths. (L1283, L1284)",CHEMBL134702,,
+[C][Cl],CCl,-0.55,NEHMKBQYUWJMIP-UHFFFAOYSA-N,6327.0,"This molecule is also known as methyl chloride. It is a clear, colorless gas. It has a faint, sweet odor that is noticeable only at levels that may be toxic. It is heavier than air, and it is extremely flammable.",CHEMBL117545,,
+[C][C][Branch1][C][C][C][Br],CC(C)CBr,-0.03,HLVFKOKELQSXIQ-UHFFFAOYSA-N,,,CHEMBL346532,,
+[C][C][Branch1][C][C][S][C][Branch1][C][C][C],CC(C)SC(C)C,-1.21,XYWDPYKBIRQXQS-UHFFFAOYSA-N,12264.0,This molecule is an aliphatic sulfide.,,CC(C)SC(C)C,
+[C][C][C][C][C][C][C],CCCCCCC,2.67,IMNFDUFMRHMDMM-UHFFFAOYSA-N,8900.0,"This molecule is a clear colorless liquids with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi). It has a role as a non-polar solvent and a plant metabolite. It is a volatile organic compound and an alkane., This molecule is a natural product found in Vitis rotundifolia, Patrinia villosa, and other organisms with data available., This molecule is found in cardamom. Heptane is an alkane hydrocarbon with the chemical formula CH3(CH2)8CH3. Heptane has 9 isomers, or 11 if enantiomers are counted. (Wikipedia). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL134658,,
+[C][=C][N][=C][NH1][Ring1][Branch1],c1cnc[nH]1,-9.63,RAXXELZNTBOGNW-UHFFFAOYSA-N,795.0,"This molecule is an imidazole tautomer which has the migrating hydrogen at position 1. It is a conjugate base of an imidazolium cation. It is a conjugate acid of an imidazolide. It is a tautomer of a 4H-imidazole., This molecule is a natural product found in Lens culinaris and Homo sapiens with data available.",CHEMBL540,,
+[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][=C][C][=Branch1][#C][=C][Branch1][O][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][=N][Cl][Cl][Cl],c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl,-3.84,SKGXYFVQZVPEFP-UHFFFAOYSA-N,48889.0,"This molecule is one of 75 chlorinated dibenzo-p-dioxin (CDD) congeners. CDDs are a class of manufactured chemicals that consist of dioxin skeletel structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)",,Clc1ccc2c(c1)Oc1cc(Cl)c(Cl)c(Cl)c1O2,
+[C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][#Branch2][=C][Branch1][=Branch1][NH1][C][Ring1][#Branch1][=O][C][Br],CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br,-9.73,CTSLUCNDVMMDHG-YFKPBYRVSA-N,40475911.0,"This molecule is the (S)-enantiomer of 5-bromo-3-(butan-2-yl)-6-methylpyrimidine-2,4(1H,3H)-dione. It is an enantiomer of a (R)-bromacil.",CHEMBL1877125,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,
+[C][Branch1][C][I][I],C(I)I,-2.49,NZZFYRREKKOMAT-UHFFFAOYSA-N,6346.0,This molecule is a natural product found in Mastocarpus stellatus and Ascophyllum nodosum with data available.,,ICI,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][S][C][C][C],CCCN(CCC)C(=O)SCCC,-4.13,OKUGPJPKMAEJOE-UHFFFAOYSA-N,16003.0,This molecule is a tertiary amine.,CHEMBL1865907,,
+[C][N+1][=Branch1][C][=O][O-1],C[N+](=O)[O-],-4.02,LYGJENNIWJXYER-UHFFFAOYSA-N,6375.0,This molecule appears as a colorless oily liquid. Flash point 95 °F. May violently decompose if intensely heated when contaminated. Denser than water and slightly soluble in water. Hence sinks in water. Vapors are heavier than air. Moderately toxic. Produces toxic oxides of nitrogen during combustion.,CHEMBL276924,,
+[C][C][O][C],CCOC,-2.1,XOBKSJJDNFUZPF-UHFFFAOYSA-N,10903.0,"This molecule appears as a clear colorless gas with a medicine-like odor. Less dense than water. Vapors are heavier than air. Under prolonged exposure to fire or heat the containers may rupture violently and rocket., This molecule is an ether that is the methyl ether derivative of ethanol. It has a role as a Lewis base. It is functionally related to an ethanol.",,CCOC,
+[C][O][C][Branch1][Ring1][C][Cl][Branch1][Ring1][O][C][O][C],COC(CCl)(OC)OC,-4.59,NPEIUNVTLXEOLT-UHFFFAOYSA-N,,,,COC(CCl)(OC)OC,
+[C][C][Branch1][C][C][C],CC(C)C,2.3,NNPPMTNAJDCUHE-UHFFFAOYSA-N,6360.0,"This molecule is a colorless gas with a faint petroleum-like odor. It is shipped as a liquefied gas under its vapor pressure. Contact with the liquid can cause frostbite. It is easily ignited. The vapors are heavier than air. Any leak can either be liquid or vapor. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket., This molecule is an alkane that is propane substituted by a methyl group at position 2. It has a role as a food propellant and a refrigerant. It is an alkane and a gas molecular entity., This molecule is a hydrocarbon and one of two isomers of butane. Butanes are highly flammable, colorless, odorless, easily liquefied gases. They are components of gasoline and can also be used as refrigerants and propellants in aerosol sprays. Butane gas is sold bottled as a fuel for cooking and camping and is also found in cigarette lighters. Butane is a simple asphyxiant and commonly used substance of abuse that is responsible for a large number of ""solvent related"" deaths. (L1283, L1284)",CHEMBL2106398,,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][O],CC(C)CC(=O)O,-6.09,GWYFCOCPABKNJV-UHFFFAOYSA-N,10430.0,This molecule is a colorless liquid with a penetrating odor. It is slightly soluble in water. It is corrosive to metals and to tissue.,CHEMBL568737,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][/C][=Branch1][Ring1][=C][/Cl][/C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl],CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl,-7.07,FSAVDKDHPDSCTO-XYOKQWHBSA-N,5377791.0,"This molecule is an organic phosphate, an organophosphate insecticide, an organochlorine insecticide, an organochlorine acaricide and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical.",CHEMBL1411951,,264164.0
+[C][C][C][Cl],CCCCl,-0.33,SNMVRZFUUCLYTO-UHFFFAOYSA-N,10899.0,This molecule appears as a clear colorless liquid. Boiling point 46.6 °C. Flash point below 0 °F. Less dense than water and slightly soluble in water. Vapors are heavier than air. Irritant and narcotic.,CHEMBL15697,,
+[C][C][C][S][C][C][C],CCCSCCC,-1.28,ZERULLAPCVRMCO-UHFFFAOYSA-N,8118.0,This molecule is an aliphatic sulfide.,,CCCSCCC,
+[C][C][C][C@H1][Branch1][Ring1][C][C][O],CCC[C@H](CC)O,-4.06,ZOCHHNOQQHDWHG-LURJTMIESA-N,,,CHEMBL46678,CCCC(O)CC,
+[C][C][#N],CC#N,-3.88,WEVYAHXRMPXWCK-UHFFFAOYSA-N,6342.0,"This molecule appears as a colorless limpid liquid with an aromatic odor. Flash point 42 °F. Density 0.783 g / cm3. Toxic by skin absorption. Less dense than water. Vapors are denser than air., This molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a methyl group. It has a role as a polar aprotic solvent and an EC 3.5.1.4 (amidase) inhibitor. It is an aliphatic nitrile and a volatile organic compound., This molecule has many uses, including as a solvent, for spinning fibers, and in lithium batteries. It is primarily found in air from automobile exhaust and manufacturing facilities. Acute (short-term) inhalation exposure results in irritation of mucous membranes. Chronic (long-term) exposure results in central nervous system effects, such as headaches, numbness, and tremors. No data are available on its carcinogenic effects in humans; EPA has classified it as a Group D, not classifiable as to human carcinogenicity., This molecule is a chemical compound of cyanide.",CHEMBL45211,,
+[C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(CC(F)(F)F)c1ccccc1,-1.92,LRYFQZBTUIVNRC-UHFFFAOYSA-N,,,,CN(CC(F)(F)F)c1ccccc1,
+[C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][#Branch1][O][C][Branch1][C][F][F][Cl],[C@@H](C(F)(F)F)(OC(F)F)Cl,0.1,PIWKPBJCKXDKJR-SFOWXEAESA-N,3763.0,This molecule is a commonly used inhalational anesthetic and has an excellent safety record. This molecule has been linked to rare instances of severe acute liver injury resembling halothane induced liver injury in small case series and individual case reports.,CHEMBL1256,FC(F)OC(Cl)C(F)(F)F,
+[C][=C][C][C][C][=C],C=CCCC=C,1.01,PYGSKMBEVAICCR-UHFFFAOYSA-N,,,CHEMBL31747,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C],Cc1cccc(c1)C,-0.83,IVSZLXZYQVIEFR-UHFFFAOYSA-N,7929.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. (USCG, 1999), This molecule is a xylene carrying methyl groups at positions 1 and 3., This molecule is a natural product found in Psidium guajava, Zingiber mioga, and other organisms with data available., This molecule is an aromatic hydrocarbon, based on benzene with two methyl substituents. It is an isomer of xylene. Xylene occurs naturally in petroleum and coal tar, and is major component of gasoline and fuel oil. Xylene is used mainly as a solvent and in the printing, rubber, and leather industries. The major chemical use of metaxylene is in the manufacture of isophthalic acid, which is used as a copolymer to alter the properties of Polyethylene terephthalate (PET) making PET more suitable for the manufacture of soft drinks bottles (L938, T10, L165). It can cause  irritation eyes, skin, nose, throat; dizziness, excitement, drowsiness, incoordination, staggering gait; corneal vacuolization; anorexia, nausea, vomiting, abdominal pain; dermatitis. The targets of this compound are eyes, skin, respiratory system, central nervous system, gastrointestinal tract, blood, liver, kidneys.",CHEMBL286727,,11854.0
+[C][C][=Branch1][C][=O][O][C],CC(=O)OC,-3.13,KXKVLQRXCPHEJC-UHFFFAOYSA-N,6584.0,"This molecule appears as a clear colorless liquid with a fragrant odor. Moderately toxic. Flash point 14 °F. Vapors heavier than air., This molecule is an acetate ester resulting from the formal condensation of acetic acid with methanol. A low-boiling (57 ℃) colourless, flammable liquid, it is used as a solvent for many resins and oils. It has a role as a polar aprotic solvent, a fragrance and an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor. It is an acetate ester, a methyl ester and a volatile organic compound., This molecule is a natural product found in Peristeria elata, Coffea arabica, and other organisms with data available.",CHEMBL14079,,
+[C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Ring1][O][C][O][C],COC(c1ccccc1)(OC)OC,-4.04,IECKAVQTURBPON-UHFFFAOYSA-N,,,,COC(OC)(OC)c1ccccc1,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(=O)c1ccccc1,-3.64,MTZQAGJQAFMTAQ-UHFFFAOYSA-N,7165.0,"This molecule is a benzoate ester obtained by condensation of benzoic acid and ethanol. It is a volatile oil component found in ripe kiwifruit, cranberry juice, and palm kernel oil. It has a role as a flavouring agent, a fragrance and a volatile oil component. It is a benzoate ester and an ethyl ester.",CHEMBL510714,,
+[C][C][C][S],CCCS,-1.1,SUVIGLJNEAMWEG-UHFFFAOYSA-N,7848.0,"This molecule appears as a colorless liquid with a strong, offensive odor. Moderately toxic. Flash point below 0 °F. Less dense than water and slightly soluble in water. Hence floats on water. Used as a chemical intermediate and a herbicide.",CHEMBL1236818,,
+[C][C][C][C][C][C][=Branch1][C][=O][C],CCCCCC(=O)C,-3.04,CATSNJVOTSVZJV-UHFFFAOYSA-N,8051.0,"This molecule appears as a clear colorless liquid. Flash point 126 °F. Less dense than water and only slightly soluble in water. Hence floats on water. Vapors heavier than air. Density 6.8 lb / gal. Used as a synthetic flavoring and in perfumes., This molecule is a dialkyl ketone with methyl and pentyl as the alkyl groups. It has a role as a pheromone and a mouse metabolite. It is a dialkyl ketone and a methyl ketone., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Zingiber mioga, and other organisms with data available.",CHEMBL18893,,
+[C][C][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][=Branch2][O][C][=Branch1][C][=O][N][C][C],CC1(Cc2cccc(c2O1)OC(=O)NC)C,-9.61,DUEPRVBVGDRKAG-UHFFFAOYSA-N,2566.0,"This molecule is an odorless white crystalline solid. Contact with skin may burn skin and eyes. When exposed to heat or flames it may emit toxic oxides of nitrogen. It is toxic by inhalation, skin contact, and/ or ingestion. It is used as a pesticide.",CHEMBL416081,,21659.0
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Br],c1ccc(cc1)CBr,-2.38,AGEZXYOZHKGVCM-UHFFFAOYSA-N,7498.0,This molecule appears as a colorless liquid with an agreeable odor. Toxic by inhalation and by skin absorption. It is slightly soluble in water and denser than water (density 1.44 g / cm3 (Aldrich)). A lachrymator. Corrosive to metals and tissue.,CHEMBL1085946,,220895.0
+[C][C][C][C][C][C][=Branch1][C][=O][O][C][C],CCCCCC(=O)OCC,-2.23,SHZIWNPUGXLXDT-UHFFFAOYSA-N,31265.0,This molecule is a fatty acid ethyl ester obtained by the formal condensation of hexanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and a hexanoate ester.,,CCCCCC(=O)OCC,
+[C][C][C][O][C],CCCOC,-1.66,VNKYTQGIUYNRMY-UHFFFAOYSA-N,11182.0,"This molecule appears as a colorless volatile liquid with an ether-like odor. Less dense than water and insoluble in water. Vapors heavier than air. May be narcotic by inhalation in high concentrations. Used as a solvent and to make other chemicals., This molecule is a natural product found in Basella alba with data available.",,CCCOC,
+[C][N][C][C][O][C][C][Ring1][=Branch1],CN1CCOCC1,-6.32,SJRJJKPEHAURKC-UHFFFAOYSA-N,7972.0,"This molecule appears as a water-white liquid with an ammonia-like odor. Less dense than water and insoluble in water. May be moderately toxic by ingestion, inhalation and skin absorption. Very irritating to skin, eyes, and mucous membranes. Used as a solvent and to make pharmaceuticals.",CHEMBL2448839,,
+[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][#N],c1cc(cc(c1)O)C#N,-9.65,SGHBRHKBCLLVCI-UHFFFAOYSA-N,13394.0,"CID is 13394,compound_name is 3-Cyanophenol,cid_paras is 13394,Molecular_Weight is 119.12,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 119.037113783,Monoisotopic_Mass is 119.037113783,Topological_Polar_Surface_Area is 44,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 135.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL294016,,
+[C][=C][C][=Branch2][Ring1][N][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][Cl][Cl],c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl,-4.38,ZAGRQXMWMRUYRB-UHFFFAOYSA-N,63079.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl,
+[C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCc1ccccc1,-0.53,ODLMAHJVESYWTB-UHFFFAOYSA-N,7668.0,"This molecule appears as a clear colorless liquid. Insoluble in water and less dense than water. Flash point 86 °F. Mildly toxic by ingestion and inhalation. Used to make other chemicals., This molecule is an alkylbenzene that is benzene having one of its aromatic hydrogens substituted by a propyl group., This molecule is a natural product found in Vitis rotundifolia, Picea abies, and other organisms with data available.",CHEMBL286062,,11909.0
+[C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=Branch1][C][=O][N][Ring1][Branch2][C][C],Cn1cnc2c1c(=O)n(c(=O)n2C)C,-12.64,RYYVLZVUVIJVGH-UHFFFAOYSA-N,2519.0,"This molecule appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)",CHEMBL113,,
+[C][N][C],CNC,-4.29,ROSDSFDQCJNGOL-UHFFFAOYSA-N,674.0,"This molecule appears as a colorless gas smelling of fish at low concentrations and of ammonia at higher concentrations. Shipped as a liquid under its vapor pressure. Contact with the unconfined liquid can cause frostbite by evaporative cooling and chemical type burns. Density of liquid 5.5 lb / gal. The gas, which is corrosive, dissolves readily in water to form flammable corrosive solutions. The gas is heavier than air and can asphyxiate by the displacement of air. Gas is easily ignited and produces toxic oxides of nitrogen when burned. Long-term inhalation of low concentrations or short-term inhalation of low concentrations has adverse health effects. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. Used to make other chemicals and as a solvent.",CHEMBL120433,,
+[C][=Branch1][=Branch1][=C][Branch1][C][F][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][F],C(=C(F)F)(C(F)(F)F)F,2.93,HCDGVLDPFQMKDK-UHFFFAOYSA-N,8302.0,"This molecule is an odorless, colorless gas. It is noncombustible. It can asphyxiate by the displacement of air. Exposure of the container to prolonged heat or fire can cause it to rupture violently and rocket.",CHEMBL4644489,,
+[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][Cl],c1cc(ccc1O)Cl,-7.03,WXNZTHHGJRFXKQ-UHFFFAOYSA-N,4684.0,"This molecule appears as white crystals with a strong phenol odor. Slightly soluble to soluble in water, depending on the isomer, and denser than water. Noncombustible. Used as an intermediate in organic synthesis of dyes and drugs.",CHEMBL57053,,
+[C][C][C][N][C][C][Ring1][=Branch1],C1CCNCC1,-5.11,NQRYJNQNLNOLGT-UHFFFAOYSA-N,8082.0,"This molecule appears as a clear colorless liquid with a pepper-like odor. Less dense than water, but miscible in water. Will float on water. Flash point 37 °F. Melting point -15.8 °F (-9 °C). Boiling point 222.8 °F (106 °C). May severely irritate skin and eyes. May be toxic by ingestion and inhalation. Vapors heavier than air. Used to make rubber and as a solvent.",CHEMBL15487,,5705.0
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1],c1ccc2c(c1)ccc3c2cccc3,-3.88,YNPNZTXNASCQKK-UHFFFAOYSA-N,995.0,"This molecule appears as colorless monoclinic crystals with a faint aromatic odor. Solutions exhibit a blue fluorescence. (NTP, 1992)",CHEMBL46730,,22266.0
+[C][I],CI,-0.89,INQOMBQAUSQDDS-UHFFFAOYSA-N,6328.0,"This molecule appears as a colorless liquid that turns brown on exposure to light. Denser than water. Contact may irritate skin, eyes and mucous membranes. Very toxic by ingestion, inhalation and skin absorption.",CHEMBL115849,,
+[C][O][C][=C][Branch1][#C][C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][Cl][Cl],COc1c(cc(c(c1O)OC)Cl)Cl,-6.44,IDKMFABKPPHDBI-UHFFFAOYSA-N,,,,COc1c(Cl)cc(Cl)c(OC)c1O,
+[C][=Branch1][Ring1][=C][/Cl][\Cl],C(=C/Cl)\Cl,-0.78,KFUSEUYYWQURPO-OWOJBTEDSA-N,638186.0,This molecule is a clear colorless liquid with a pleasant odor. Flash point 43 °F.,CHEMBL157026,,
+[C][C][C][C][C],CCCCC,2.3,OFBQJSOFQDEBGM-UHFFFAOYSA-N,8003.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point 57 °F. Boiling point 97 °F. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a straight chain alkane consisting of 5 carbon atoms. It has a role as a non-polar solvent and a refrigerant. It is a volatile organic compound and an alkane., This molecule is a natural product found in Calendula officinalis and Allium ampeloprasum with data available., This molecule is found in alcoholic beverages. This molecule is present in hop oil.This molecule is any or one of the organic compounds with the formula C5H12. This alkane is a component of some fuels and is employed as a specialty solvent in the laboratory. Its properties are very similar to those of butane and hexane. It exists in three structural isomers, the branched isomers are called isopentane and neopentane. This molecule is one of the primary blowing agents used in the production of polystyrene foam. This molecule has been shown to exhibit radical scavenger function (A7839). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL16102,,
+[C][C][C][C][#N],CCCC#N,-3.64,KVNRLNFWIYMESJ-UHFFFAOYSA-N,8008.0,"This molecule appears as a clear colorless liquid. Flash point 76 °F. Less dense than water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion. Used in the manufacture of other chemicals., This molecule is a nitrile that is hydrogen cyanide in which the hydrogen has been replaced by a propyl group., This molecule is a chemical compound of cyanide.",,CCCC#N,
+[C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][C][F][Br],[C@@H](C(F)(F)F)(F)Br,0.5,RZXZIZDRFQFCTA-SFOWXEAESA-N,31300.0,This molecule is an organofluorine compound.,CHEMBL143941,FC(Br)C(F)(F)F,
+[C][C][Branch1][C][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1],CC(C)Cc1cnccn1,-5.04,YAIMUUJMEBJXAA-UHFFFAOYSA-N,34591.0,This molecule is a natural product found in Coffea arabica with data available.,CHEMBL317788,,
+[C][C][C@H1][Branch1][C][C][O][N+1][=Branch1][C][=O][O-1],CC[C@H](C)O[N+](=O)[O-],-1.82,DYONNFFVDNILGI-BYPYZUCNSA-N,,,,CCC(C)O[N+](=O)[O-],
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][Cl],c1ccc(cc1)c2cc(ccc2Cl)Cl,-2.46,KKQWHYGECTYFIA-UHFFFAOYSA-N,36980.0,This molecule is a dichlorobiphenyl that is p-dichlorobenzene in which one of the hydrogens has been replaced by a phenyl group. It is a dichlorobiphenyl and a dichlorobenzene.,CHEMBL1797264,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl],c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.48,HLQDGCWIOSOMDP-UHFFFAOYSA-N,36401.0,This molecule is a tetrachlorobiphenyl and a tetrachlorobenzene.,CHEMBL14328,,
+[C][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C],CC[C@@H](C)C(C)C,2.52,WGECXQBGLLYSFP-SSDOTTSWSA-N,638047.0,"This molecule is the (R)-enantiomer of 2,3-dimethylpentane. It is an enantiomer of a (3S)-2,3-dimethylpentane.",,CCC(C)C(C)C,
+[C][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][O],C[C@H](CC(C)C)O,-3.73,WVYWICLMDOOCFB-ZCFIWIBFSA-N,6999987.0,"cid is 6999987,compound_name is (R)-(-)-4-Methyl-2-pentanol,cid_paras is 6999987,Molecular_Weight is 102.17,XLogP3 is 1.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 102.104465066,Monoisotopic_Mass is 102.104465066,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 41.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL448896,CC(C)CC(C)O,
+[C][C][C][O][C][C][Ring1][=Branch1],C1CCOCC1,-3.12,DHXVGJBLRPWPCS-UHFFFAOYSA-N,8894.0,This molecule is a saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxanes.,,C1CCOCC1,
+[C][C][C][Ring1][Ring1],C1CC1,0.75,LVZWSLJZHVFIQJ-UHFFFAOYSA-N,6351.0,"This molecule is a colorless gas with a petroleum-like odor. It is shipped as a liquid at 4-6 atms. It is easily ignited. The vapors are heavier than air. Contact with the liquid may cause frostbite. It can asphyxiate by the displacement of air and has a narcotic effect in high concentration (formerly used as an anesthetic gas). Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket., This molecule is a cycloalkane composed of three carbon atoms to form a ring. It has a role as an inhalation anaesthetic. It is a cycloalkane and a member of cyclopropanes., This molecule was initially investigated because it was thought to be the toxic element in ethylene. Instead, it turned out to be an excellent anesthetic with very rapid onset and recovery while maintaining stable hemodynamics. Its use was ultimately limited because it was highly explosive.",CHEMBL1796999,,
+[C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl],c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.17,XUAWBXBYHDRROL-UHFFFAOYSA-N,38306.0,"This molecule is a trichlorobenzene, a heptachlorobiphenyl and a tetrachlorobenzene.",,Clc1cc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc(Cl)c1Cl,
+[C][=C][Branch1][C][Cl][Cl],C=C(Cl)Cl,0.25,LGXVIGDEPROXKC-UHFFFAOYSA-N,6366.0,"This molecule is an industrial chemical that is not found naturally in the environment. It is a colorless liquid with a mild, sweet smell. It is also called vinylidene chloride. This molecule is used to make certain plastics, such as flexible films like food wrap, and in packaging materials. It is also used to make flame retardant coatings for fiber and carpet backings, and in piping, coating for steel pipes, and in adhesive applications.",CHEMBL156455,,
+[C][C][Branch1][C][C][C][O],CC(C)CO,-4.5,ZXEKIIBDNHEJCQ-UHFFFAOYSA-N,6560.0,"This molecule appears as a clear colorless liquid with a sweet odor. Flash point 85 - 100 °F. Less dense than water. Vapors heavier than air., This molecule is an alkyl alcohol that is propan-1-ol substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a primary alcohol and an alkyl alcohol. It derives from a hydride of an isobutane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Populus koreana, and other organisms with data available.",CHEMBL269630,,
+[C][C][C][O][C][=Branch1][C][=O][C][C],CCCOC(=O)CC,-2.44,MCSINKKTEDDPNK-UHFFFAOYSA-N,7803.0,"This molecule is a propanoate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of propanoic acid. It has a role as a human metabolite, a rat metabolite, a biomarker and a fungal metabolite. It is functionally related to a propan-1-ol., This molecule is a natural product found in Tagetes minuta, Carica papaya, and Solanum lycopersicum with data available.",CHEMBL3185284,,
+[C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][Branch1][C][Cl][Branch1][C][Cl][Cl],C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,-0.64,VHHHONWQHHHLTI-UHFFFAOYSA-N,6214.0,"This molecule is a colorless solid that gradually evaporates when it is exposed to air. It is also called HCE, perchloroethane, and carbon hexachloride. Its vapors smell like camphor. In the United States, about half of the hexachloroethane is used by the military for smoke-producing devices. It is also used to remove air bubbles in melted aluminum. This molecule may be present as an ingredient in some fungicides, insecticides, lubricants, and plastics. This molecule does not occur naturally in the environment. It is no longer made in the United States, but it is formed as a by-product in the production of some chemicals. Some hexachloroethane can be formed by incinerators when materials containing chlorinated hydrocarbons are burned. This molecule itself does not catch fire easily. Some hexachloroethane can also be formed when chlorine reacts with carbon compounds in drinking water.",CHEMBL160929,,
+[C][S][C][=C][C][=C][C][=C][Ring1][=Branch1],CSc1ccccc1,-2.73,HNKJADCVZUBCPG-UHFFFAOYSA-N,7520.0,This molecule is an aryl sulfide that is thiophenol in which the hydrogen of the thiol group has been replaced by a methyl group. It is an aryl sulfide and a member of benzenes. It is functionally related to a thiophenol.,CHEMBL192899,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],CCc1ccccc1O,-5.66,IXQGCWUGDFDQMF-UHFFFAOYSA-N,6997.0,"This molecule is a yellow liquid. Freezing point -18 °C. Flash point 172 °F., This molecule is a member of phenols., This molecule is a natural product found in Cichorium endivia, Saussurea involucrata, and other organisms with data available.",CHEMBL321029,,
+[C][C][Branch1][C][C][Branch1][C][C][Cl],CC(C)(C)Cl,1.09,NBRKLOOSMBRFMH-UHFFFAOYSA-N,,,CHEMBL346997,,
+[C][C][=Branch1][C][=C][C][=C],CC(=C)C=C,0.68,RRHGJUQNOFWUDK-UHFFFAOYSA-N,6557.0,"This molecule is a hemiterpene with the formula CH2=C(CH3)CH=CH2; the monomer of natural rubber and a common structure motif to the isoprenoids, a large class of other naturally occurring compounds. It has a role as a plant metabolite. It is an alkadiene, a hemiterpene and a volatile organic compound.",CHEMBL1566132,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][C][C][C],Cc1ccc(cc1)C(C)C,-0.68,HFPZCAJZSCWRBC-UHFFFAOYSA-N,7463.0,"This molecule is a colorless liquid with a mild pleasant odor. Floats on water. (USCG, 1999)",CHEMBL442915,,
+[C][N][C][=C][N][=C][Ring1][Branch1],Cn1ccnc1,-8.41,MCTWTZJPVLRJOU-UHFFFAOYSA-N,1390.0,This molecule is a 1H-imidazole having a methyl substituent at the N-1 position.,CHEMBL543,,
+[C][Branch1][Ring1][C][O][O],C(CO)O,-9.3,LYCAIKOWRPUZTN-UHFFFAOYSA-N,174.0,"This molecule is a synthetic liquid substance that absorbs water. It is odorless, but has a sweet taste. This molecule is used to make antifreeze and de-icing solutions for cars, airplanes, and boats. It is also used in hydraulic brake fluids and inks used in stamp pads, ballpoint pens, and print shops., This molecule is a clear, colorless syrupy liquid. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams., This molecule is a 1,2-glycol compound produced via reaction of ethylene oxide with water. It has a role as a metabolite, a toxin, a solvent and a mouse metabolite. It is a glycol and an ethanediol., Ethylene glycol has many uses, including as antifreeze in cooling and heating systems, in hydraulic brake fluids, and as a solvent. Acute (short-term) exposure of humans to ethylene glycol by ingesting large quantities causes three stages of health effects: central nervous system (CNS) depression, followed by cardiopulmonary effects, and later renal damage. The only effects noted in one study of individuals exposed to low levels of ethylene glycol by inhalation for about a month were throat and upper respiratory tract irritation. Rats and mice chronically (long-term) exposed to ethylene glycol in their diet exhibited signs of kidney toxicity and liver effects. Several studies of rodents exposed orally or by inhalation showed ethylene glycol to be fetotoxic. An epidemiologic study on renal cancer mortality did not find an increased risk for workers exposed to ethylene glycol. EPA has not classified ethylene glycol for carcinogenicity., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis vinifera with data available., This molecule is an alcohol with two -OH groups (a diol), a chemical compound widely used as an automotive antifreeze. Ethylene glycol is toxic, and its accidental ingestion should be considered a medical emergency. (L1023)",CHEMBL457299,,
+[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl],c1ccc(c(c1)Cl)Cl,-1.36,RFFLAFLAYFXFSW-UHFFFAOYSA-N,7239.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Denser than water and insoluble in water. Flash point 150 °F. Toxic by inhalation and ingestion. Used to make other chemicals, solvents, fumigants and insecticides and for many other uses.",CHEMBL298461,,
+[C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][Branch2][Cl],c1c(=O)[nH]c(=O)[nH]c1Cl,-15.83,PKUFNWPSFCOSLU-UHFFFAOYSA-N,,,,O=c1cc(Cl)[nH]c(=O)[nH]1,
+[C][C][C][O][C][=O],CCCOC=O,-2.48,KFNNIILCVOLYIR-UHFFFAOYSA-N,8073.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Slightly soluble in water and less dense than water. Hence floats on water. Vapors are heavier than air., This molecule is a carboxylic ester., This molecule is a natural product found in Aloe africana with data available.",CHEMBL2270393,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][O][Cl],c1ccc2c(c1)Oc3ccc(cc3O2)Cl,-3.1,GIUGGRUEPHPVNR-UHFFFAOYSA-N,38252.0,"This molecule is one of 75 chlorinated dibenzo-p-dioxin (CDD) congeners. CDDs are a class of manufactured chemicals that consist of dioxin skeletel structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)",,Clc1ccc2c(c1)Oc1ccccc1O2,
+[C][C][C][C][C][C][=Branch1][C][=O][O],CCCCCC(=O)O,-6.21,FUZZWVXGSFPDMH-UHFFFAOYSA-N,8892.0,"This molecule appears as a white crystalline solid or colorless to light yellow solution with an unpleasant odor. Insoluble to slightly soluble in water and less dense than water. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make perfumes.",CHEMBL14184,,4829.0
+[C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C],CCOC(=O)CCC(=O)OCC,-5.71,DKMROQRQHGEIOW-UHFFFAOYSA-N,31249.0,This molecule is a fatty acid ester.,CHEMBL369243,,
+[C][C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C],Cc1ccnc(c1)C,-4.86,JYYNAJVZFGKDEQ-UHFFFAOYSA-N,7936.0,"This molecule is a member of methylpyridines., This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL5286019,,
+[C][C][C][C][=C][C][Ring1][=Branch1],C1CCC=CC1,0.14,HGCIXCUEYOPUTN-UHFFFAOYSA-N,8079.0,"This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Flash point 20 °F. Vapors heavier than air. Inhalation of high concentrations may have a narcotic effect. Used to make other chemicals., This molecule is a cycloalkene that is cylohexane with a single double bond., This molecule is a natural product found in Rattus rattus, Tetradium ruticarpum, and Tapirira guianensis with data available.",CHEMBL16396,,
+[C][N][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C],CN1CCN(CC1)C,-7.58,RXYPXQSKLGGKOL-UHFFFAOYSA-N,,,CHEMBL3560545,,
+[C][=C][C][=Branch2][Ring1][N][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][Cl][Cl],c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl,-3.04,LCXMEXLGMKFLQO-UHFFFAOYSA-N,38019.0,"This molecule is a dichlorobenzene, a tetrachlorobenzene and a hexachlorobiphenyl.",CHEMBL136496,,82143.0
+[C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=O],C1=CC(=O)C=CC1=O,-6.5,AZQWKYJCGOJGHM-UHFFFAOYSA-N,4650.0,"This molecule appears as a yellowish-colored crystalline solid with a pungent, irritating odor. Poisonous by ingestion or inhalation of vapors. May severely damage skin, eyes and mucous membranes. Used to make dyes and as a photographic chemical.",CHEMBL8320,,1320.0
+[C][O][C][=Branch1][C][=O][C][Cl],COC(=O)CCl,-4.0,QABLOFMHHSOFRJ-UHFFFAOYSA-N,7295.0,"This molecule appears as a crystalline solid or a solid dissolved in a liquid. Insoluble in water and denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.",,COC(=O)CCl,
+[C][C][C][C][=O],CCCC=O,-3.18,ZTQSAGDEMFDKMZ-UHFFFAOYSA-N,261.0,"This molecule appears as a clear liquid with a pungent odor. Flash point 20 °F. Boiling point 75.7 °F (Hawley's). Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a member of the class of butanals that consists of propane bearing a formyl substituent at the 1-position. The parent of the class of butanals. It has a role as a biomarker, an Escherichia coli metabolite and a mouse metabolite., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Coffea arabica, Parkia speciosa, and other organisms with data available.",CHEMBL1478334,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCc1ccccc1,-0.79,YNQLUTRBYVCPMQ-UHFFFAOYSA-N,7500.0,"This molecule is a colorless, flammable liquid that smells like gasoline. It is found in natural products such as coal tar and petroleum and is also found in manufactured products such as inks, insecticides, and paints. This molecule is used primarily to make another chemical, styrene. Other uses include as a solvent, in fuels, and to make other chemicals., This molecule appears as a clear colorless liquid with an aromatic odor. Flash point 59 °F. Less dense than water (at 7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent and to make other chemicals., This molecule is an alkylbenzene carrying an ethyl substituent. It is a constituent of coal tar and petroleum., This molecule is mainly used in the manufacture of styrene. Acute (short-term) exposure to ethylbenzene in humans results in respiratory effects, such as throat irritation and chest constriction, irritation of the eyes, and neurological effects such as dizziness. Chronic (long-term) exposure to ethylbenzene by inhalation in humans has shown conflicting results regarding its effects on the blood. Animal studies have reported effects on the blood, liver, and kidneys from chronic inhalation exposure to ethylbenzene. Limited information is available on the carcinogenic effects of ethylbenzene in humans. In a study by the National Toxicology Program (NTP), exposure to ethylbenzene by inhalation resulted in an increased incidence of kidney and testicular tumors in rats, and lung and liver tumors in mice. EPA has classified ethylbenzene as a Group D, not classifiable as to human carcinogenicity., This molecule is an aromatic hydrocarbon composed of a benzene ring linked to an ethyl group. This molecule is a constituent of petroleum and coal tar and is used as either a petroleum additive or a chemical intermediate in the production of polystyrene. High level exposure to airborne ethylbenzene is associated with eye and throat irritation., This molecule is a natural product found in Psidium guajava, Juglans nigra, and other organisms with data available., This molecule is an organic compound with the formula C6H5CH2CH3. This aromatic hydrocarbon is important in the petrochemical industry as an intermediate in the production of styrene, which in turn is used for making polystyrene, a commonly used plastic material. Although often present in small amounts in crude oil, ethylbenzene is produced in bulk quantities by combining benzene and ethylene in an acid-catalyzed chemical reaction. It is one ingredient of cigarette. The acute toxicity of ethylbenzene is low, with an LD50 of about 4 grams per kilogram of body weight. The longer term toxicity and carcinogenicity is ambiguous. Eye and throat sensitivity can occur when high level exposure to ethylbenzene in the air occurs. At higher level exposure, ethylbenzene can cause dizziness.",CHEMBL371561,,116105.0
+[C][=Branch1][=Branch1][=C][Branch1][C][Cl][Cl][Cl],C(=C(Cl)Cl)Cl,-0.44,XSTXAVWGXDQKEL-UHFFFAOYSA-N,6575.0,"This molecule is a nonflammable, colorless liquid with a somewhat sweet odor and a sweet, burning taste. It is used mainly as a solvent to remove grease from metal parts, but it is also an ingredient in adhesives, paint removers, typewriter correction fluids, and spot removers. Trichloroethylene is not thought to occur naturally in the environment. However, it has been found in underground water sources and many surface waters as a result of the manufacture, use, and disposal of the chemical.",CHEMBL279816,,
+[C][C][N][Branch1][Ring1][C][C][C][C],CCN(CC)CC,-3.22,ZMANZCXQSJIPKH-UHFFFAOYSA-N,8471.0,This molecule appears as a clear colorless liquid with a strong ammonia to fish-like odor. Flash point 20 °F. Vapors irritate the eyes and mucous membranes. Less dense (6.1 lb / gal) than water. Vapors heavier than air. Produces toxic oxides of nitrogen when burned.,CHEMBL284057,,
+[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][O][Ring1][P],c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.15,WRNGAZFESPEMCN-UHFFFAOYSA-N,38254.0,"This molecule is one of 75 chlorinated dibenzo-p-dioxin (CDD) congeners. CDDs are a class of manufactured chemicals that consist of dioxin skeletel structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)",CHEMBL337805,,82323.0
+[C][C][=C][C][=N][C][=C][Ring1][=Branch1][C],Cc1ccncc1C,-5.22,NURQLCJSMXZBPC-UHFFFAOYSA-N,11417.0,"CID is 11417,compound_name is 3,4-Dimethylpyridine,cid_paras is 11417,Molecular_Weight is 107.15,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 107.073499291,Monoisotopic_Mass is 107.073499291,Topological_Polar_Surface_Area is 12.9,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 70.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlesstolightyellowliquid;[JubilantLifeSciencesMSDS]",,Cc1ccncc1C,
+[C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch2],c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,-18.06,ZFSLODLOARCGLH-UHFFFAOYSA-N,7956.0,"Crystals. (NTP, 1992), This molecule is the enol tautomer of isocyanuric acid. It has a role as a xenobiotic. It is a member of 1,3,5-triazines and a heteroaryl hydroxy compound. It is a tautomer of an isocyanuric acid., This molecule is a natural product found in Acokanthera oblongifolia with data available.",CHEMBL243087,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=O],c1ccc(cc1)C=O,-4.02,HUMNYLRZRPPJDN-UHFFFAOYSA-N,240.0,"This molecule appears as a clear colorless to yellow liquid with a bitter almond odor. Flash point near 145 °F. More denser than water and insoluble in water. Hence sinks in water. Vapors are heavier than air. The primary hazard is to the environment. Immediate steps should be taken to limit spread to the environment. Easily penetrates the soil to contaminate groundwater and nearby waterways. Used in flavoring and perfume making., This molecule is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor., This molecule is an aromatic aldehyde bearing a single formyl group with an almond odor. This molecule can be derived from natural sources and is widely used by the chemical industry in the preparation of various aniline dyes, perfumes, flavorings, and pharmaceuticals., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Xylopia aromatica, and other organisms with data available.",CHEMBL15972,,5799.0
+[C][=C][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl],c1ccnc(c1)Cl,-4.39,OKDGRDCXVWSXDC-UHFFFAOYSA-N,7977.0,This molecule appears as a colorless oily liquid. Toxic by ingestion and/or skin absorption. Used to make other chemicals.,CHEMBL509579,,174898.0
+[C][=C][C][Cl],C=CCCl,-0.57,OSDWBNJEKMUWAV-UHFFFAOYSA-N,7850.0,"This molecule appears as a clear colorless liquid with an unpleasant pungent odor. Flash point -20 °F. Boiling point 113 °F. Less dense than water (7.8 lb / gal) and insoluble in water. Hence floats on water. Vapor irritates skin, eyes and mucous membranes. Vapors are heavier than air. Long exposure to low concentrations or short exposure to high concentrations may have adverse health effects from inhalation or skin absorption.",CHEMBL451126,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C],Cc1ccc(cc1)C(=O)C,-4.7,GNKZMNRKLCTJAY-UHFFFAOYSA-N,8500.0,This molecule is an aromatic ketone.,CHEMBL271871,,
+[C][=O],C=O,-2.75,WSFSSNUMVMOOMR-UHFFFAOYSA-N,712.0,"This molecule is a colorless, flammable gas that has a distinct, pungent smell. It is also known as methanal, methylene oxide, oxymethyline, methylaldehyde, and oxomethane. Formaldehyde is naturally produced in small amounts in our bodies. It is used in the production of fertilizer, paper, plywood, and urea-formaldehyde resins. It is also used as a preservative in some foods and in many products used around the house, such as antiseptics, medicines, and cosmetics., Solids containing varying amounts of formaldehyde, probably as paraformaldehyde (polymers of formula HO(CH2O)xH where x averages about 30). A hazard to the environment. Immediate steps should be taken to limit spread to the environment., This molecule appears as a colorless aqueous solution of formaldehyde, which is a gas at ordinary conditions. Has a pungent irritating odor. Flash point varies from 122 to 141 °F. Denser than water. The vapors are heavier than air and are highly irritating to the nose. Toxic if swallowed. Contact can cause severe injury to the skin accompanied by drying, cracking, and scaling. Used to make plastics, other chemicals, and fertilizers. Used as a preservative and a corrosion inhibitor.   Rate of onset: Immediate  Persistence: Hours  Odor threshold: 1 ppm  Source/use/other hazard: Disinfection/germicide; fungicide; textile; health care (tissue fixing)., This molecule appears as a colorless liquid with a pungent irritating odor. Contains 37-50% formaldehyde by mass and varying amounts of methanol, added to prevent precipitation of formaldehyde polymers (formaldehyde exists in solution as CH2(OH)2 and its polymers HO(CH2O)xH where x averages about three). Formalin free of methanol is also shipped but must be kept warm (about 30 °C (86 °F)) to prevent polymerization. Pure formaldehyde, a gas, is not handled commercially because it tends to polymerize exothermally and may ignite. Vapor from formalin solution is flammable and an explosion hazard when exposed to flame or heat. Skin and eye irritant. Confirmed carcinogen., This molecule is an aldehyde resulting from the formal oxidation of methanol. It has a role as a carcinogenic agent, an allergen, an EC 3.5.1.4 (amidase) inhibitor, a disinfectant, an environmental contaminant, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a one-carbon compound and an aldehyde., A highly reactive aldehyde gas formed by oxidation or incomplete combustion of hydrocarbons. In solution, it has a wide range of uses: in the manufacture of resins and textiles, as a disinfectant, and as a laboratory fixative or preservative. Formaldehyde solution (formalin) is considered a hazardous compound, and its vapor toxic. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p717), This molecule is used mainly to produce resins used in particleboard products and as an intermediate in the synthesis of other chemicals. Exposure to formaldehyde may occur by breathing contaminated indoor air, tobacco smoke, or ambient urban air. Acute (short-term) and chronic (long-term) inhalation exposure to formaldehyde in humans can result in respiratory symptoms, and eye, nose, and throat irritation. Limited human studies have reported an association between formaldehyde exposure and lung and nasopharyngeal cancer. Animal inhalation studies have reported an increased incidence of nasal squamous cell cancer. EPA considers formaldehyde a probable human carcinogen (Group B1)., This molecule is a Standardized Chemical Allergen. The physiologic effect of formaldehyde is by means of Increased Histamine Release, and Cell-mediated Immunity., This molecule is a colorless poisonous gas synthesized by the oxidation of methanol and used as an antiseptic, disinfectant, histologic fixative, and general-purpose chemical reagent for laboratory applications. This molecule is readily soluble in water and is commonly distributed as a 37% solution in water; formalin, a 10% solution of formaldehyde in water, is used as a disinfectant and to preserve biological specimens. Environmentally, formaldehyde may be found in the atmosphere, smoke from fires, automobile exhaust and cigarette smoke. Small amounts are produced during normal metabolic processes in most organisms, including humans., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Palmaria palmata, Codium fragile, and other organisms with data available., This molecule is a highly reactive aldehyde gas formed by oxidation or incomplete combustion of hydrocarbons. In solution, it has a wide range of uses: in the manufacture of resins and textiles, as a disinfectant, and as a laboratory fixative or preservative. This molecule solution (formalin) is considered a hazardous compound, and its vapor toxic. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p717) -- Pubchem; The chemical compound formaldehyde (also known as methanal), is a gas with a pungent smell. It is the simplest aldehyde. Its chemical formula is H2CO. This molecule was first synthesized by the Russian chemist Aleksandr Butlerov in 1859 but was conclusively identified by August Wilhelm van Hofmann in 1867. Although formaldehyde is a gas at room temperature, it is readily soluble in water, and it is most commonly sold as a 37% solution in water called by trade names such as formalin or formol. In water, formaldehyde polymerizes, and formalin actually contains very little formaldehyde in the form of H2CO monomer. Usually, these solutions contain a few percent methanol to limit the extent of polymerization. This molecule exhibits most of the general chemical properties of the aldehydes, except that is generally more reactive than other aldehydes. This molecule is a potent electrophile. It can participate in electrophilic aromatic substitution reactions with aromatic compounds and can undergo electrophilic addition reactions with alkenes. In the presence of basic catalysts, formaldehyde undergoes a Cannizaro reaction to produce formic acid and methanol. Because formaldehyde resins are used in many construction materials, including plywood, carpet, and spray-on insulating foams, and because these resins slowly give off formaldehyde over time, formaldehyde is one of the more common indoor air pollutants. At concentrations above 0.1 mg/kg in air, inhaled formaldehyde can irritate the eyes and mucous membranes, resulting in watery eyes, headache, a burning sensation in the throat, and difficulty breathing. -- Wikipedia.",CHEMBL1255,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],Cc1ccccc1Cl,-1.14,IBSQPLPBRSHTTG-UHFFFAOYSA-N,7238.0,"This molecule is a colorless liquid with an aromatic odor. Denser than water and poorly soluble in water. Hence sinks in water. (USCG, 1999)",CHEMBL1797265,,
+[C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1],CC(=O)N1CCCC1,-9.8,LNWWQYYLZVZXKS-UHFFFAOYSA-N,77650.0,"CID is 77650,compound_name is N-Acetylpyrrolidine,cid_paras is 77650,Molecular_Weight is 113.16,XLogP3 is 0.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 113.084063974,Monoisotopic_Mass is 113.084063974,Topological_Polar_Surface_Area is 20.3,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 94.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL11982,,
+[C][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C],CC(OC)(OC)OC,-4.42,HDPNBNXLBDFELL-UHFFFAOYSA-N,,,CHEMBL3188558,,
+[C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCc1ccccc1,-0.4,OCKPCBLVNKHBMX-UHFFFAOYSA-N,7705.0,This molecule appears as a colorless liquid. Less dense than water and insoluble in water. Used to make plastics and as a solvent.,CHEMBL195441,,116088.0
+[C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)c1ccccc1,-3.45,JLTDJTHDQAWBAV-UHFFFAOYSA-N,949.0,"This molecule appears as a yellow to brown colored oily liquid with a fishlike odor. Less dense than water and insoluble in water. Flash point 150 °F. Toxic by ingestion, inhalation, and skin absorption. Used to make dyes and as a solvent., These molecules is a tertiary amine that is aniline in which the amino hydrogens are replaced by two methyl groups. It is a tertiary amine and a dimethylaniline., This molecule is used as an intermediate in the manufacture of dyes and other substances. Acute (short-term) inhalation exposure to N,N-dimethylaniline has resulted in effects on the central nervous system (CNS) and circulatory system, with headache, cyanosis, and dizziness in humans. Effects on the blood have been reported in exposed workers. Chronic (long-term) inhalation exposure of animals resulted in effects on the CNS, blood, and liver. No information is available on the reproductive, developmental, or carcinogenic effects of N,N-dimethylaniline in humans. In a National Toxicology Program (NTP) study of rats and mice exposed via gavage, increased incidences of tumors of the spleen and forestomach were observed. EPA has not classified N,N-dimethylaniline for potential carcinogenicity.",CHEMBL371654,,
+[C][C][Branch1][C][C][O][C],CC(C)OC,-2.01,RMGHERXMTMUMMV-UHFFFAOYSA-N,11721.0,This molecule is an ether compound having methyl and isopropyl as the two alkyl groups. It has a role as an anaesthetic.,,COC(C)C,
+[C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][O][Ring2][Ring1][=Branch1],c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.53,FOIBFBMSLDGNHL-UHFFFAOYSA-N,18636.0,"This molecule appears as colorless crystals or white crystalline solid. (NTP, 1992)",CHEMBL136461,,82310.0
+[C][=Branch2][Ring1][Branch1][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][Cl][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][Cl],c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl,-2.98,ONXPZLFXDMAPRO-UHFFFAOYSA-N,16318.0,These molecules is a polychlorobiphenyl that is biphenyl in which all of the hydrogens are replaced by chlorines. It is a polychlorobiphenyl and a member of pentachlorobenzenes.,CHEMBL14774,,
+[C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][Cl],C(C(Cl)Cl)Cl,-1.99,UBOXGVDOUJQMTN-UHFFFAOYSA-N,6574.0,"This molecule is a colorless, sweet-smelling liquid. It does not burn easily, can be dissolved in water, and evaporates easily. It is used as a solvent (a chemical that dissolves other substances) and as an intermediate in the production of the chemical, 1,1-dichloroethane. This molecule is sometimes present as an impurity in other chemicals, and it may be formed when another chemical breaks down in the environment under conditions where there is no air.",,ClCC(Cl)Cl,
+[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CNc1ccccc1,-4.69,AFBPFSWMIHJQDM-UHFFFAOYSA-N,7515.0,"This molecule appears as a colorless to brown viscous liquid. Insoluble in water and denser than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion. Used to make other chemicals., This molecule is a methylaniline that is aniline carrying a methyl substituent at the nitrogen atom. It is a phenylalkylamine, a secondary amine and a methylaniline. It is functionally related to an aniline., This molecule is a natural product found in Lupinus albus and Camellia sinensis with data available.",CHEMBL170781,,
+[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C],CC(C)OC(=O)C,-2.64,JMMWKPVZQRWMSS-UHFFFAOYSA-N,7915.0,"This molecule appears as a clear colorless liquid. Flash point 40 °F. Vapors are heavier than air. Contact with the material may irritate skin, eyes or mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used as a solvent., This molecule is a natural product found in Solanum lycopersicum and Nicotiana tabacum with data available.",CHEMBL1608674,,
+[C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccccc1,-0.9,UHOVQNZJYSORNB-UHFFFAOYSA-N,241.0,"This molecule is a colorless liquid with a sweet odor. It evaporates into the air very quickly and dissolves slightly in water. It is highly flammable and is formed from both natural processes and human activities. This molecule is widely used in the United States; it ranks in the top 20 chemicals for production volume. Some industries use benzene to make other chemicals which are used to make plastics, resins, and nylon and synthetic fibers. This molecule is also used to make some types of rubbers, lubricants, dyes, detergents, drugs, and pesticides. Natural sources of benzene include volcanoes and forest fires. This molecule is also a natural part of crude oil, gasoline, and cigarette smoke., This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air., This molecule is a six-carbon aromatic annulene in which each carbon atom donates one of its two 2p electrons into a delocalised pi system. A toxic, flammable liquid byproduct of coal distillation, it is used as an industrial solvent. This molecule is a carcinogen that also damages bone marrow and the central nervous system. It has a role as a non-polar solvent, a carcinogenic agent and an environmental contaminant. It is an aromatic annulene, a volatile organic compound and a member of benzenes., This molecule is found in the air from emissions from burning coal and oil, gasoline service stations, and motor vehicle exhaust. Acute (short-term) inhalation exposure of humans to benzene may cause drowsiness, dizziness, headaches, as well as eye, skin, and respiratory tract irritation, and, at high levels, unconsciousness. Chronic (long-term) inhalation exposure has caused various disorders in the blood, including reduced numbers of red blood cells and aplastic anemia, in occupational settings. Reproductive effects have been reported for women exposed by inhalation to high levels, and adverse effects on the developing fetus have been observed in animal tests. Increased incidence of leukemia (cancer of the tissues that form white blood cells) have been observed in humans occupationally exposed to benzene. EPA has classified benzene as known human carcinogen for all routes of exposure., This molecule is a clear, colorless, highly flammable and volatile, liquid aromatic hydrocarbon with a gasoline-like odor. This molecule is found in crude oils and as a by-product of oil-refining processes. In industry benzene is used as a solvent, as a chemical intermediate, and is used in the synthesis of numerous chemicals. Exposure to this substance causes neurological symptoms and affects the bone marrow causing aplastic anemia, excessive bleeding and damage to the immune system. This molecule is a known human carcinogen and is linked to an increased risk of developing lymphatic and hematopoietic cancers, acute myelogenous leukemia, as well as chronic lymphocytic leukemia. (NCI05), This molecule is a natural product found in Swertia japonica, Juglans nigra, and other organisms with data available., This molecule is a toxic, volatile, flammable liquid hydrocarbon biproduct of coal distillation. Chronic benzene exposure produces hematotoxicity, bone marrow dysplasia (Displasia is a pre-neoplastic or pre-cancerous change). (A7669). It is used as an industrial solvent in paints, varnishes, lacquer thinners, gasoline, etc. This molecule causes central nervous system damage acutely and is carcinogenic. It was formerly used as parasiticide.",CHEMBL277500,,5806.0
+[C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][Cl],c1cc(c(c(c1)Cl)Cl)Cl,-1.24,RELMFMZEBKVZJC-UHFFFAOYSA-N,6895.0,"These molecules are human-made compounds that occur in three different chemical forms. Although they have the same molecular weight and molecular formula, they differ structurally by where the chlorine atoms are attached to the benzene ring. Compounds like these are referred to as isomers. 1,2,3-Trichlorobenzene and 1,3,5-trichlorobenzene are colorless solids, while 1,2,4-trichlorobenzene is a colorless liquid. Although the three isomers of trichlorobenzenes have the same molecular weight and formula, they each may have different chemical and toxicological properties. These molecules have primarily been used as solvents and chemical intermediates to produce other compounds. In the past, mixed isomers of trichlorobenzene had been used for termite control, but this is not a current use. One of the isomers (1,2,4-trichlorobenzene) is produced in large quantities and is used as a solvent to dissolve such special materials as oils, waxes, resins, greases, and rubber. It is also frequently used to produce dyes and textiles. The other two isomers, 1,2,3-trichlorobenzene and 1,3,5-trichlorobenzene, are produced in lower quantities and have fewer uses.",CHEMBL46557,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,-6.5,VEDTXTNSFWUXGQ-UHFFFAOYSA-N,13081.0,"This molecule appears as an off-white to amber liquid with a mild odor of rotten eggs. Used as an insecticide and acaricide, primarily for citrus crops and deciduous fruits and nuts. (EPA, 1998)",CHEMBL452866,,
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O],COP(=S)(OC)SCn1c(=O)c2ccccc2nn1,-10.03,CJJOSEISRRTUQB-UHFFFAOYSA-N,2268.0,"This molecule is an organophosphorous pesticide that was used on many crops, especially apples, pears, cherries, peaches, almonds, and cotton. Many of its former uses have been cancelled by the EPA, and its few remaining uses are currently in the process of being phased out. Guthion is a synthetic substance, it does not occur naturally. Pure guthion is a colorless to white odorless crystalline solid that melts at about 72-74ºC (162-165ºF). Technical-grade guthion is a cream to yellow-brown granular solid. Guthion is poorly soluble in water.",CHEMBL530115,,170745.0
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][Branch1][S][C][=C][Branch1][O][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][O][Cl][Cl][Cl],c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl,-4.05,HRVUKLBFRPWXPJ-UHFFFAOYSA-N,38253.0,"This molecule is one of 75 chlorinated dibenzo-p-dioxin (CDD) congeners. CDDs are a class of manufactured chemicals that consist of dioxin skeletel structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)",CHEMBL136676,,82322.0
+[C][C][=Branch1][C][=C][C][=Branch1][C][=C][C],CC(=C)C(=C)C,0.4,SDJHPPZKZZWAKF-UHFFFAOYSA-N,,,,C=C(C)C(=C)C,
+[C][C][C][C][C][=C],CCCCC=C,1.58,LIKMAJRDDDTEIG-UHFFFAOYSA-N,11597.0,"This molecule appears as a clear colorless liquid with a petroleum like odor. Flash point -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium.",CHEMBL1548726,,
+[S],S,-0.7,RWSOTUBLDIXVET-UHFFFAOYSA-N,402.0,"This molecule occurs naturally in crude petroleum, natural gas, volcanic gases, and hot springs. It can also result from bacterial breakdown of organic matter. It is also produced by human and animal wastes. Bacteria found in your mouth and gastrointestinal tract produce hydrogen sulfide from bacteria decomposing materials that contain vegetable or animal proteins. Hydrogen sulfide can also result from industrial activities, such as food processing, coke ovens, kraft paper mills, tanneries, and petroleum refineries. Hydrogen sulfide is a flammable, colorless gas with a characteristic odor of rotten eggs. It is commonly known as hydrosulfuric acid, sewer gas, and stink damp. People can smell it at low levels.",CHEMBL1200739,,225107.0
+[C][C][O][C][C],CCOCC,-1.59,RTZKZFJDLAIYFH-UHFFFAOYSA-N,3283.0,"This molecule appears as a clear colorless liquid with an anesthetic odor. Flash point -49 °F. Less dense than water and slightly soluble in water. Hence floats on water. Vapors are heavier than air. Used as a solvent and to make other chemicals., This molecule is an ether in which the oxygen atom is linked to two ethyl groups. It has a role as an inhalation anaesthetic, a non-polar solvent and a refrigerant. It is a volatile organic compound and an ether., These molecules is an organic compound in which two carbon atoms are linked through an oxygen atom (C-O-C).  An ether may be a product of the condensation of alcohols.  These molecules also refers loosely to diethyl-ether, a colorless, volatile, highly inflammable liquid used in industry and biomedical research, and historically important as an anesthetic agent.  In vivo, ether acts similarly to alcohol and chloroform, but its stimulant action on the heart is much more marked.  These molecules is a rapidly diffusible stimulant. (NCI04), This molecule is a natural product found in Acca sellowiana and Basella alba with data available., This molecule is a clear, colorless, and highly flammable liquid with a low boiling point and a characteristic odor. It is the most common member of a class of chemical compounds known generically as ethers. Diethyl ether is used as a common solvent and has been used as a general anesthetic. It can also be found in recreational drug use. (L1660)",CHEMBL16264,,
+[C][C][N][C][=N][C][=Branch1][#Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][S][C][N][C][Branch1][C][C][C],CCNc1nc(nc(n1)SC)NC(C)C,-7.65,RQVYBGPQFYCBGX-UHFFFAOYSA-N,13263.0,Crystals. Melting point 190-192 °F (88-89 °C). Used as a herbicide.,CHEMBL1235774,,
+[C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],CCCCOC(=O)c1ccc(cc1)O,-8.72,QFOHBWFCKVYLES-UHFFFAOYSA-N,7184.0,"This molecule appears as odorless white crystals or crystalline powder. Tasteless, but numbs the tongue. Aqueous solutions slightly acidic to litmus. (NTP, 1992)",CHEMBL459008,,
+[C][C][C][C][C][C][O][C][=Branch1][C][=O][C],CCCCCCOC(=O)C,-2.26,AOGQPLXWSUTHQB-UHFFFAOYSA-N,8908.0,This molecule appears as a colorless liquid with a mild sweet odor. Flash point 113 °F. A moderate fire risk. Inhalation may cause adverse effects. Insoluble in water and very soluble in alcohols and ethers. When heated to high temperatures emits acrid smoke and fumes. Used as a solvent and as a propellant in aerosols.,CHEMBL2228454,,
+[C][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1],C1CCC(=O)C1,-4.7,BGTOWKSIORTVQH-UHFFFAOYSA-N,8452.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point 87 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a cyclic ketone that consists of cyclopentane bearing a single oxo substituent. It has a role as a Maillard reaction product., This molecule is a natural product found in Vitis rotundifolia, Coffea arabica, and Solanum lycopersicum with data available.",CHEMBL18620,,6912.0
+[C][C][C][C][C][=Branch1][C][=O][O],CCCCC(=O)O,-6.16,NQPDZGIKBAWPEJ-UHFFFAOYSA-N,7991.0,This molecule appears as a colorless liquid with a penetrating unpleasant odor. Density 0.94 g / cm3. Freezing point -93.2 °F (-34 °C). Boiling point 365.7 °F (185.4 °C). Flash point 192 °F (88.9 °C). Corrosive to metals and tissue.,CHEMBL268736,,
+[C][C][Br],CCBr,-0.74,RDHPKYGYEGBMSE-UHFFFAOYSA-N,6332.0,This molecule appears as a colorless volatile liquid. Slightly soluble in water and denser than water. Flash point below 0 °F. Vapors are heavier than air. Toxic by inhalation. Irritates skin and eyes. Used to make pharmaceuticals and as a solvent.,CHEMBL156378,,
+[C][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C],Cc1ccc2cc(ccc2c1)C,-2.63,YGYNBBAUIYTWBF-UHFFFAOYSA-N,11387.0,This molecule is a dimethylnaphthalene carrying methyl groups at positions 2 and 6. It has a role as an environmental contaminant.,CHEMBL194983,,
+[C][C][C][C][C][C][O],CCCCCCO,-4.4,ZSIAUFGUXNUGDI-UHFFFAOYSA-N,8103.0,"This molecule appears as a clear colorless liquid mixture of isomeric six-carbon alcohols with similar chemical properties. Vapors are heavier than air. Used to make pharmaceuticals and as a solvent., This molecule appears as a clear colorless liquid. Flash point 149 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a primary alcohol that is hexane substituted by a hydroxy group at position 1. It has a role as a plant metabolite. It is a primary alcohol and a hexanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available., This molecule is an organic alcohol with a six carbon chain and a condensed structural formula of CH3(CH2)5OH. This colorless liquid is slightly soluble in water, but miscible with ether and ethanol. Two additional straight chain isomers of 1-hexanol exist, 2-hexanol and 3-hexanol, both of which differ by the location of the hydroxyl group. Many isomeric alcohols have the formula C6H13OH. 1-hexanol is believed to be a component of the odour of freshly mown grass. It is used in the perfume industry.",CHEMBL14085,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl],c1ccc(cc1)c2ccccc2Cl,-2.69,LAXBNTIAOJWAOP-UHFFFAOYSA-N,249266.0,This molecule is a monochlorobiphenyl carrying a single chloro substituent at position 2.,CHEMBL191745,,
+[C][C][=C][C][C][C][C][Ring1][=Branch1],CC1=CCCCC1,0.67,CTMHWPIWNRWQEG-UHFFFAOYSA-N,11574.0,This molecule is a natural product found in Houttuynia cordata with data available.,,CC1=CCCCC1,
+[C][C][C][C][C][C][O][N+1][=Branch1][C][=O][O-1],CCCCCCO[N+](=O)[O-],-1.66,AGDYNDJUZRMYRG-UHFFFAOYSA-N,,,,CCCCCCO[N+](=O)[O-],
+[C][Branch1][C][Br][Branch1][C][Br][Br],C(Br)(Br)Br,-2.13,DIKBFYAXUHHXCS-UHFFFAOYSA-N,5558.0,"This molecule appears as a colorless liquid with a chloroform-like odor. Denser than water (density: 2.9 g / cm3 ) and slightly soluble in water. Hence sinks in water. Nonflammable. Toxic by ingestion, inhalation and skin absorption. A lachrymator. Used as a solvent and to make pharmaceuticals. Often stabilized with 1 to 3% ethanol.",CHEMBL345248,,
+[C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],CCc1ccc(cc1)O,-6.13,HXDOZKJGKXYMEW-UHFFFAOYSA-N,31242.0,"This molecule is a member of the class of phenols carrying an ethyl substituent at position 4. It has a role as a fungal xenobiotic metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Podocarpus fasciculus, and other organisms with data available., This molecule is found in arabica coffee. This molecule (4-EP) is a phenolic compound produced in wine and beer by the spoilage yeast Brettanomyces. (Wikipedia). This molecule belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.",CHEMBL108475,,
+[C][C][C][O][C][C][O],CCCOCCO,-6.4,YEYKMVJDLWJFOA-UHFFFAOYSA-N,17756.0,"Liquid; colorless; mild, rancid odor; floats and mixes with water. (USCG, 1999)",CHEMBL3189002,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=O],c1ccc(cc1)OC=O,-3.82,GEOWCLRLLWTHDN-UHFFFAOYSA-N,74626.0,"CID is 74626,compound_name is Phenyl formate,cid_paras is 74626,Molecular_Weight is 122.12,XLogP3 is 1.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 122.03677943,Monoisotopic_Mass is 122.03677943,Topological_Polar_Surface_Area is 26.3,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 84.9,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL366050,,
+[C][=C][Branch1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][I],c1c(c(=O)[nH]c(=O)[nH]1)I,-18.72,KSNXJLQDQOIRIP-UHFFFAOYSA-N,69672.0,This molecule is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has a role as an antimetabolite. It is functionally related to a uracil.,CHEMBL1173,,
+[C][C][C][C][=Branch1][C][=O][O],CCCC(=O)O,-6.35,FERIUCNNQQJTOY-UHFFFAOYSA-N,264.0,This molecule appears as a colorless liquid with a penetrating and unpleasant odor. Flash point 170 °F. Corrosive to metals and tissue. Density 8.0 lb /gal.,CHEMBL14227,,
+[C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][Ring1][O][C][O][C],COC(C(F)(F)F)(OC)OC,-0.8,YOPRCDRCWXCAMG-UHFFFAOYSA-N,,,,COC(OC)(OC)C(F)(F)F,
+[C][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O],C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,-20.52,SRBFZHDQGSBBOR-LECHCGJUSA-N,6027.0,This molecule is a D-xylopyranose in with an alpha-configuration at the anomeric position. It has a role as an algal metabolite.,CHEMBL14343,OC1COC(O)C(O)C1O,
+[C][Branch1][C][F][Branch1][C][F][Branch1][C][F][Br],C(F)(F)(F)Br,1.79,RJCQBQGAPKAMLL-UHFFFAOYSA-N,6384.0,"This molecule appears as a colorless, odorless gas at room conditions Shipped as a liquid confined under its own vapor pressure. Noncombustible. Nontoxic but can asphyxiate by the displacement of air. Contact with the unconfined liquid can cause frostbite by evaporative cooling. Exposure of the container to prolonged heat or fire can cause it to rupture violently and rocket.",,FC(F)(F)Br,
+[C][C][C][C][O],CCCCO,-4.72,LRHPLDYGYMQRHN-UHFFFAOYSA-N,263.0,"This molecule is a colorless liquid. Used in organic chemical synthesis, plasticizers, detergents, etc., This molecule is a primary alcohol that is butane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It it produced in small amounts in humans by the gut microbes. It has a role as a protic solvent, a human metabolite and a mouse metabolite. It is a primary alcohol, a short-chain primary fatty alcohol and an alkyl alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Cichorium endivia, and other organisms with data available.",CHEMBL14245,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][F],c1ccc(cc1)F,-0.8,PYLWMHQQBFSUBP-UHFFFAOYSA-N,10008.0,"This molecule appears as a clear, colorless liquid with a characteristic aromatic odor. About the same density as water. Flash point 5 °F. Vapors heavier than air. May irritate the skin, eyes, and mucous membranes. Used as an insecticide, larvacide and as a reagent for plastic or resin polymers., This molecule is the simplest member of the class of monofluorobenzenes that is benzene carrying a single fluoro substituent.",CHEMBL16070,,
+[C][C][O][C][=Branch1][C][=O][C],CCOC(=O)C,-2.94,XEKOWRVHYACXOJ-UHFFFAOYSA-N,8857.0,"This molecule appears as a clear colorless liquid with a fruity odor. Flash point 24 °F. Less dense than water. Vapors heavier than air., This molecule is the acetate ester formed between acetic acid and ethanol. It has a role as a polar aprotic solvent, an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor, a metabolite and a Saccharomyces cerevisiae metabolite. It is an acetate ester, an ethyl ester and a volatile organic compound., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Cinnamomum sieboldii, and other organisms with data available.",CHEMBL14152,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C],CC(C)COC(=O)C(C)C,-1.69,RXGUIWHIADMCFC-UHFFFAOYSA-N,7351.0,"This molecule appears as a colorless liquid with a pleasant fruity odor. Moderately toxic by inhalation. Insoluble in water and floats on water, but soluble in alcohol and ethers. It is used as a flavoring and in the manufacture of insecticides.",CHEMBL3188433,,
+[C][C][Branch1][C][C][Branch1][C][C][O][C],CC(C)(C)OC,-2.21,BZLVMXJERCGZMT-UHFFFAOYSA-N,15413.0,"This molecule is a flammable liquid with a distinctive, disagreeable odor. It is made from blending chemicals such as isobutylene and methanol, and has been used since the 1980s as an additive for unleaded gasolines to achieve more efficient burning.MTBE is also used to dissolve gallstones. Patients treated in this way have MTBE delivered directly to their gall bladders through special tubes that are surgically inserted., This molecule appears as a colorless liquid with a distinctive anesthetic-like odor. Vapors are heavier than air and narcotic. Boiling point 131 °F. Flash point 18 °F. Less dense than water and miscible in water. Used as a octane booster in gasoline., This molecule is an ether having methyl and tert-butyl as the two alkyl components. It has a role as a non-polar solvent, a fuel additive and a metabolite., This molecule is used as a gasoline additive. Exposure may occur by breathing air contaminated with auto exhaust or gasoline fumes while refueling autos. Respiratory irritation, dizziness, and disorientation have been reported by some motorists and occupationally exposed workers. Acute (short- term) exposure of humans to methyl tert-butyl ether also has occurred during its use as a medical treatment to dissolve cholesterol gallstones. Chronic (long-term) inhalation exposure to methyl tert-butyl ether has resulted in central nervous system (CNS) effects, respiratory irritation, liver and kidney effects, and decreased body weight gain in animals. Developmental effects have been reported in rats and mice exposed via inhalation. EPA has not classified methyltert-butyl ether with respect to potential carcinogenicity.",CHEMBL1452799,,
+[C][=C][C@@H1][Branch2][Ring1][S][C@@H1][C@H1][Ring1][Branch1][C@@][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=C][C@][Ring1][=Branch1][Branch1][Branch2][C][Ring1][Branch1][Branch1][C][Cl][Cl][Cl][Cl][Cl][Cl][Cl],C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-2.55,FRCCEHPWNOQAEU-LDSHLKOWSA-N,,,CHEMBL194400,ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,118751.0
+[C][C][C][=Branch1][C][=O][C][C],CCC(=O)CC,-3.41,FDPIMTJIUBPUKL-UHFFFAOYSA-N,7288.0,"This molecule appears as a clear colorless liquid with an acetone-like odor. Flash point 55 °F. Less dense than water. Vapors heavier than air., This molecule is a pentanone that is pentane carrying an oxo group at position 3. It has been isolated from Triatoma brasiliensis and Triatoma infestans. It has a role as an animal metabolite., This molecule is a natural product found in Cichorium endivia, Zingiber mioga, and other organisms with data available.",CHEMBL45315,,22413.0
+[C][O][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F],COC(=O)C(F)(F)F,-1.1,VMVNZNXAVJHNDJ-UHFFFAOYSA-N,9893.0,"CID is 9893,compound_name is Methyl trifluoroacetate,cid_paras is 9893,Molecular_Weight is 128.05,XLogP3 is 0.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 1,Exact_Mass is 128.00851382,Monoisotopic_Mass is 128.00851382,Topological_Polar_Surface_Area is 26.3,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 95.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Clearcolorlessliquid;[Sigma-AldrichMSDS]",,COC(=O)C(F)(F)F,
+[C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2],c1ccc2ccccc2c1,-2.4,UFWIBTONFRDIAS-UHFFFAOYSA-N,931.0,"This molecule is a white solid that evaporates easily. Fuels such as petroleum and coal contain naphthalene. It is also called white tar, and tar camphor, and has been used in mothballs and moth flakes. Burning tobacco or wood produces naphthalene. It has a strong, but not unpleasant smell. The major commercial use of naphthalene is in the manufacture of polyvinyl chloride (PVC) plastics. Its major consumer use is in moth repellents and toilet deodorant blocks. 1-Methylnaphthalene and 2-methylnaphthalene are naphthalene-related compounds. 1-Methylnaphthalene is a clear liquid and 2-methylnaphthalene is a solid; both can be smelled in air and in water at very low concentrations. 1-Methylnaphthalene and 2-methylnaphthalene are used to make other chemicals such as dyes and resins. 2-Methylnaphthalene is also used to make vitamin K.",CHEMBL16293,,
+[C][=C][C][=Branch2][Ring1][S][=C][Branch2][Ring1][O][C][=Branch2][Ring1][=Branch1][=C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][Cl][Cl][Cl],c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl,-4.4,RMPWIIKNWPVWNG-UHFFFAOYSA-N,37037.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c1Cl,
+[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],CC(=O)Oc1ccccc1C(=O)O,-9.94,BSYNRYMUTXBXSQ-UHFFFAOYSA-N,2244.0,"This molecule appears as odorless white crystals or crystalline powder with a slightly bitter taste. (NTP, 1992)",CHEMBL25,,
+[C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C],CC(=O)C(C)(C)C,-3.11,PJGSXYOJTGTZAV-UHFFFAOYSA-N,6416.0,"CID is 6416,compound_name is Pinacolone,cid_paras is 6416,Molecular_Weight is 100.16,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 100.088815002,Monoisotopic_Mass is 100.088815002,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 76.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlesstolightyellowliquid;[CHEMINFO],Color/Form is Colorlessliquid,Odor is Peppermintorcamphor-likeodor"",""Markup"":[{""Start"":14,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/camphor"",""Type"":""PubChemInternalLink"",""Extra"":""CID-2537,Boiling_Point is 106.1°C,Melting_Point is -52.5°C,Flash_Point is 23°C,Solubility is Solubleinethanol,ether,acetone,carbontetrachloride"",""Markup"":[{""Start"":11,""Length"":7,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/ethanol"",""Type"":""PubChemInternalLink"",""Extra"":""CID-702"",Density is 0.7229at25°C/25°C",CHEMBL3183565,,
+[C][O][S][=Branch1][C][=O][=Branch1][C][=O][C],COS(=O)(=O)C,-4.87,MBABOKRGFJTBAE-UHFFFAOYSA-N,4156.0,"This molecule is a colorless to amber liquid. (NTP, 1992)",CHEMBL313493,,
+[C][C][C][=C][C][=N][C][=C][Ring1][=Branch1],CCc1ccncc1,-4.73,VJXRKZJMGVSXPX-UHFFFAOYSA-N,10822.0,"CID is 10822,compound_name is 4-Ethylpyridine,cid_paras is 10822,Molecular_Weight is 107.15,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 107.073499291,Monoisotopic_Mass is 107.073499291,Topological_Polar_Surface_Area is 12.9,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 55.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquidwithanobnoxiousodor;Turnsbrownifnotpure;[MerckIndex]Colorlesstopaleyellowliquidwithanunpleasantodor;[AlfaAesarMSDS]",CHEMBL22977,,8938.0
+[C][C][Branch1][C][C][N][C][Branch1][C][C][C],CC(C)NC(C)C,-3.22,UAOMVDZJSHZZME-UHFFFAOYSA-N,7912.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Flash point 30 °F. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion. Used to make other chemicals.,CHEMBL1450356,,273964.0
+[C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][=C][C][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][=N][Cl],c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl,-3.67,NBFMTHWVRBOVPE-UHFFFAOYSA-N,36613.0,"This molecule appears as colorless crystals or a white powder. (NTP, 1992)",,Clc1ccc2c(c1)Oc1ccc(Cl)cc1O2,
+[C][C][C][C][C][C][C][N],CCCCCCCN,-3.79,WJYIASZWHGOTOU-UHFFFAOYSA-N,8127.0,This molecule is an alkylamine.,CHEMBL3561940,,
+[C][C][C][C][C][C][Ring1][Branch1],CC1CCCC1,1.59,GDOPTJXRTPNYNR-UHFFFAOYSA-N,7296.0,"This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Flash point near 20 °F. Very dangerous fire risk. Vapors may be narcotic and irritating. Used to make other chemicals., This molecule is a cycloalkane that is cyclopentane substituted by a single methyl group. It has a role as a human metabolite and a plant metabolite. It is a cycloalkane and a volatile organic compound. It derives from a hydride of a cyclopentane., This molecule is a natural product found in Tuber borchii with data available., This molecule is isolated from Helianthus annuus (sunflower). This molecule belongs to the family of Cycloalkanes. These are alkanes containing one or more rings of carbon atoms.",CHEMBL30940,,
+[C][C][C],CCC,2.0,ATUOYWHBWRKTHZ-UHFFFAOYSA-N,6334.0,"This molecule appears as a colorless gas with a faint petroleum-like odor. It is shipped as a liquefied gas under its vapor pressure. For transportation it may be stenched. Contact with the unconfined liquid can cause frostbite by evaporative cooling. Easily ignited. The vapors are heavier than air and a flame can flash back to the source of leak very easily. The leak may be either a liquid or vapor leak. The vapors can asphyxiate by the displacement of air. Under prolonged exposure to fire or heat the containers may rupture violently and rocket., This molecule is an alkane and a gas molecular entity. It has a role as a food propellant., This molecule is a natural product found in Calendula officinalis with data available.",CHEMBL135416,,
+[C][C@H1][C][C][C][O][Ring1][Branch1],C[C@H]1CCCO1,-3.3,JWUJQDFVADABEY-YFKPBYRVSA-N,7301.0,"This molecule appears as a colorless liquid with an ether-like odor. Less dense than water. Vapors heavier than air. Used to make other chemicals and as a solvent., This molecule is a natural product found in Coffea arabica and Theobroma cacao with data available.",CHEMBL1580503,CC1CCCO1,
+[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1],CNC(=O)Oc1cccc2c1cccc2,-9.45,CVXBEEMKQHEXEN-UHFFFAOYSA-N,6129.0,"This molecule appears as a white crystalline solid. Insoluble in water. Combustible, although difficult to ignite. Toxic by inhalation (dust, etc.). Produces toxic oxides of nitrogen during combustion.",CHEMBL46917,,
+[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=O],c1cc(cc(c1)O)C=O,-9.52,IAVREABSGIHHMO-UHFFFAOYSA-N,101.0,"This molecule is a hydroxybenzaldehyde carrying a hydroxy substituent at position 3., This molecule is a natural product found in Rhytidoponera metallica, Marchantia polymorpha, and other organisms with data available.",CHEMBL243816,,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C],c1ccc2cc3ccccc3cc2c1,-3.95,MWPLVEDNUUSJAV-UHFFFAOYSA-N,8418.0,"These molecules are a group of over 100 different chemicals that are formed during the incomplete burning of coal, oil and gas, garbage, or other organic substances like tobacco or charbroiled meat. PAHs are usually found as a mixture containing two or more of these compounds, such as soot. Some PAHs are manufactured. These pure PAHs usually exist as colorless, white, or pale yellow-green solids. PAHs are found in coal tar, crude oil, creosote, and roofing tar, but a few are used in medicines or to make dyes, plastics, and pesticides.",CHEMBL333179,,
+[C][Branch1][C][Cl][Cl],C(Cl)Cl,-1.31,YMWUJEATGCHHMB-UHFFFAOYSA-N,6344.0,"This molecule is a colorless liquid with a mild, sweet odor. Another name for it is dichloromethane. This molecule does not occur naturally in the environment.This molecule is used as an industrial solvent and as a paint stripper. It may also be found in some aerosol and pesticide products and is used in the manufacture of photographic film.",CHEMBL45967,,
+[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C],CC(C)(C)C(=O)OC,-2.4,CNMFHDIDIMZHKY-UHFFFAOYSA-N,69027.0,"CID is 69027,compound_name is Methyl pivalate,cid_paras is 69027,Molecular_Weight is 116.16,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 2,Exact_Mass is 116.083729621,Monoisotopic_Mass is 116.083729621,Topological_Polar_Surface_Area is 26.3,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 89.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Clearcolorlessliquid;[Sigma-AldrichMSDS]",CHEMBL32422,,
+[C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][Branch1][C][Cl][Branch1][C][Cl][Cl],C([N+](=O)[O-])(Cl)(Cl)Cl,-1.45,LFHISGNCFUNFFM-UHFFFAOYSA-N,6423.0,"This molecule appears as a slightly oily colorless to yellow liquid with a strong irritating odor. Noncombustible. Denser than water. Vapors are poisonous by inhalation and irritate eyes, nose, and throat.",CHEMBL1327143,,
+[C][C][C][S+2][Branch1][Ring2][C][Ring1][Branch1][Branch1][C][O-1][O-1],C1CC[S+2](C1)([O-])[O-],-8.61,HXJUTPCZVOIRIF-UHFFFAOYSA-N,31347.0,"This molecule is a colorless oily liquid with a weak oily odor. Solidifies (freezing point is 79 °F) and sinks on first contact with water, then mixes with water. (USCG, 1999)",CHEMBL3186899,,
+[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][C],Cc1cccc(c1O)C,-5.26,NXXYKOUNUYWIHA-UHFFFAOYSA-N,11335.0,"This molecule is a colorless to off-white crystalline solid with a sweet tarry odor. Odor threshold concentration: 0.4 mg/L. (NTP, 1992), This molecule is a hydroxytoluene., This molecule is a natural product found in Coffea arabica with data available., This molecule is found in alcoholic beverages. This molecule is present in whisky and coffee. This molecule is a flavouring ingredient. This molecule belongs to the family of Ortho Cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.",CHEMBL30106,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],Cc1cccc(c1)O,-5.49,RLSSMJSEOOYNOY-UHFFFAOYSA-N,342.0,"This molecule is a colorless liquid with a sweet tarry odor. Sinks and mixes slowly with water. (USCG, 1999), This molecule is a cresol with the methyl substituent at position 3. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nicotiana cavicola, Nicotiana bonariensis, and other organisms with data available., This molecule is an isomer of p-cresol and o-cresol. Cresols are organic compounds which are methylphenols. They are a widely occurring natural and manufactured group of aromatic organic compounds which are categorized as phenols (sometimes called phenolics). Depending on the temperature, cresols can be solid or liquid because they have melting points not far from room temperature. Like other types of phenols, they are slowly oxidized by long exposure to air and the impurities often give cresols a yellowish to brownish red tint. Cresols have an odor characteristic to that of other simple phenols, reminiscent to some of a medicine smell. Cresol solutions are used as household cleaners and disinfectants, perhaps most famously under the trade name Lysol. In the past, cresol solutions have been used as antiseptics in surgery, but they have been largely displaced in this role by less toxic compounds. Lysol was also advertised as a disinfecting vaginal douche in mid-twentieth century America. Cresols are found in many foods and in wood and tobacco smoke, crude oil, coal tar, and in brown mixtures such as creosote and cresylic acids, which are wood preservatives. Small organisms in soil and water produce cresols when they break down materials in the environment. Most exposures to cresols are at very low levels that are not harmful. When cresols are breathed, ingested, or applied to the skin at very high levels, they can be very harmful. Effects observed in people include irritation and burning of skin, eyes, mouth, and throat; abdominal pain and vomiting; heart damage; anemia; liver and kidney damage; facial paralysis; coma; and death. Breathing high levels of cresols for a short time results in irritation of the nose and throat. Aside from these effects, very little is known about the effects of breathing cresols, for example, at lower levels over longer times. Ingesting high levels results in kidney problems, mouth and throat burns, abdominal pain, vomiting, and effects on the blood and nervous system. Skin contact with high levels of cresols can burn the skin and damage the kidneys, liver, blood, brain, and lungs. (wikipedia).",CHEMBL298312,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][N][=O][O][N],c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N,-9.53,AQXYVFBSOOBBQV-UHFFFAOYSA-N,,,CHEMBL88326,,50337.0
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][=C][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][N][=O][N][N],c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N,-11.85,FBMQNRKSAWNXBT-UHFFFAOYSA-N,,,CHEMBL86771,,50302.0
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][C],CCCCCCCC(=O)C,-2.49,VKCYHJWLYTUGCC-UHFFFAOYSA-N,13187.0,"This molecule is a colorless liquid. (USCG, 1999)",CHEMBL2228473,,
+[C][C][C][C][N],CCCCN,-4.24,HQABUPZFAYXKJW-UHFFFAOYSA-N,8007.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Flash point 10 °F. Less dense (6.2 lb / gal) than water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion.,CHEMBL13968,,
+[C][C][C][C][=Branch1][C][=O][O][C][C],CCCC(=O)OCC,-2.49,OBNCKNCVKJNDBV-UHFFFAOYSA-N,7762.0,"This molecule appears as a clear colorless liquid with a pineapple-like odor. Flash point 78 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of ethanol with the carboxy group of butyric acid. It has a role as a plant metabolite. It is functionally related to an ethanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Chaenomeles speciosa, Psidium guajava, and other organisms with data available.",CHEMBL44800,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],Cc1ccc(cc1)N,-5.57,RZXMPPFPUUCRFN-UHFFFAOYSA-N,7813.0,"This molecule is a colorless solid. Melting point 44 °C (111 °F). Specific gravity 1.046. Vapor heavier than air. Produces toxic oxides of nitrogen during combustion. May be absorbed through the skin. Used in dyes, and in organic chemical manufacturing., This molecule is an aminotoluene in which the amino substituent is para to the methyl group.",CHEMBL58521,,30091.0
+[C][C][C][C][C][C][I],CCCCCCI,0.08,ANOOTOPTCJRUPK-UHFFFAOYSA-N,,,CHEMBL3188734,,
+[C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][Cl][Cl][Branch1][C][F][Branch1][C][F][Cl],C(C(F)(Cl)Cl)(F)(F)Cl,1.77,AJDIZQLSFPQPEY-UHFFFAOYSA-N,6428.0,"This molecule is a colorless liquid with a sweet, ether-like odor. Sinks in water. (USCG, 1999)",CHEMBL478511,,
+[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C],COP(=O)(OC)OC,-8.7,WVLBCYQITXONBZ-UHFFFAOYSA-N,10541.0,This molecule appears as a pale straw colored liquid. Inhalation may irritate respiratory tract. Vapor or liquid may irritate skin or eyes. Ingestion may irritate the mucous membranes of the gastrointestinal tract.,CHEMBL1236486,,
+[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl],c1cc(cc(c1)Cl)Cl,-0.98,ZPQOPVIELGIULI-UHFFFAOYSA-N,10943.0,"This molecule is a colorless liquid. Sinks in water. (USCG, 1999)",CHEMBL45235,,
+[C][C][=C][C][=Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C],Cc1cc(c2ccccc2c1)C,-2.47,QHJMFSMPSZREIF-UHFFFAOYSA-N,11327.0,This molecule is a dimethylnaphthalene carrying methyl groups at positions 1 and 3.,CHEMBL370524,,
+[C][C][C][C][Branch1][C][C][C],CCCC(C)C,2.51,AFABGHUZZDYHJO-UHFFFAOYSA-N,7892.0,"Watery liquid with a gasoline-like odor, Floats on water. Produces an irritating vapor. (USCG, 1999), This molecule appears as colorless liquid. Isomers (2-methyl, 3-methyl) are possible and present in technical mixtures or singly for research purposes. Used in organic synthesis and as a solvent., This molecule is an alkane., This molecule is a natural product found in Vitis rotundifolia and Solanum lycopersicum with data available., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL30909,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][Branch1][=N][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=N][Ring1][=Branch1][Cl][Cl][Cl],CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl,-5.04,SBPBAQFWLVIOKP-UHFFFAOYSA-N,2730.0,"This molecule is an insecticide that is a white crystal-like solid with a strong odor. It does not mix well with water, so it is usually mixed with oily liquids before it is applied to crops or animals. It may also be applied to crops in a capsule form. This molecule has been widely used in homes and on farms. In the home, it is used to control cockroaches, fleas, and termites; it is also used in some pet flea and tick collars. On the farm, it is used to control ticks on cattle and as a spray to control crop pests.",CHEMBL463210,,167892.0
+[C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Cl],C(C(F)(F)F)Cl,0.06,CYXIKYKBLDZZNW-UHFFFAOYSA-N,6408.0,"This molecule is a colorless, odorless gas. It is shipped as a liquid under its own vapor pressure. Contact with the liquid may cause frostbite to unprotected skin. It can asphyxiate by the displacement of air. Exposure of the container to fire or heat can cause it to rupture violently and rocket.",CHEMBL142556,,
+[C][=C],C=C,1.28,VGGSQFUCUMXWEO-UHFFFAOYSA-N,6325.0,This molecule appears as a colorless gas with a sweet odor and taste. It is lighter than air. It is easily ignited and a flame can easily flash back to the source of the leak. Under prolonged exposure to fire or heat the containers may rupture violently and rocket. Can cause explosion.,CHEMBL117822,,
+[C][C][C][C][C][I],CCCCCI,-0.14,BLXSFCHWMBESKV-UHFFFAOYSA-N,12335.0,"This molecule is a natural product found in Mastocarpus stellatus, Fucus vesiculosus, and other organisms with data available.",,CCCCCI,
+[C][O][C][Branch1][Ring1][O][C][O][C],COC(OC)OC,-4.42,PYOKUURKVVELLB-UHFFFAOYSA-N,,,CHEMBL3187679,,
+[C][C][C][C][C][C][C][C][C][C],CCCCCCCCCC,3.16,DIOQZVSQGTUSAI-UHFFFAOYSA-N,15600.0,This molecule appears as a colorless liquid. Flash point 115 °F. Less dense than water and insoluble in water. Vapors heavier than air. In high concentrations its vapors may be narcotic. Used as a solvent and to make other chemicals.,CHEMBL134537,,
+[C][C@@H1][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1],C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-],-4.95,PSXCGTLGGVDWFU-VKHMYHEASA-N,22933.0,This molecule is a colorless liquid with a disagreeable odor. Mp: -30 °C. Density 1.37 g/cm3 at 20 °C. Slightly soluble in water (7.97 g/L H2O at 24.85 °C).,CHEMBL206527,CC(CO[N+](=O)[O-])O[N+](=O)[O-],
+[C][C][=C],CC=C,1.32,QQONPFPTGQHPMA-UHFFFAOYSA-N,8252.0,This molecule is a colorless gas with a faint petroleum like odor. It is shipped as a liquefied gas under its own vapor pressure. For transportation it may be stenched. Contact with the liquid can cause frostbite. It is easily ignited. The vapors are heavier than air. Any leak can either be liquid or vapor. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used to make other chemicals. Can cause explosion.,CHEMBL117213,,
+[C][C][=C][NH1][C][=C][Ring1][Branch1][C][=C][C][=C][Ring1][=Branch1],Cc1c[nH]c2c1cccc2,-5.88,ZFRKQXVRDFCRJG-UHFFFAOYSA-N,6736.0,This molecule is a methylindole carrying a methyl substituent at position 3. It is produced during the anoxic metabolism of L-tryptophan in the mammalian digestive tract. It has a role as a mammalian metabolite and a human metabolite.,CHEMBL1329793,,
+[C][O][P][=Branch1][C][=O][Branch1][=N][C@H1][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][O][C],COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC,-12.74,NFACJZMKEDPNKN-GSVOUGTGSA-N,6604183.0,"cid is 6604183,compound_name is (1R)-2,2,2-trichloro-1-dimethoxyphosphorylethanol,cid_paras is 6604183,Molecular_Weight is 257.43,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 255.922579,Monoisotopic_Mass is 255.922579,Topological_Polar_Surface_Area is 55.8,""Unit"":""Ų"",Heavy_Atom_Count is 12,Formal_Charge is 0,Complexity is 183,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL1592558,,
+[C][C][C][C][C][C][Ring1][=Branch1],C1CCCCC1,1.23,XDTMQSROBMDMFD-UHFFFAOYSA-N,8078.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Used to make nylon, as a solvent, paint remover, and to make other chemicals. Flash point -4 °F. Density 6.5 lb / gal (less than water) and insoluble in water. Vapors heavier than air., This molecule is an alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon. It has a role as a non-polar solvent. It is a cycloalkane and a volatile organic compound., This molecule is a natural product found in Helichrysum odoratissimum, Terminalia chebula, and other organisms with data available., This molecule is found in kohlrabi. Diluent in colour additive mixtures for food use. This molecule has been shown to exhibit beta-oxidant, anti-nociceptive and antibiotic functions (A7840, A7841, A7842). This molecule belongs to the family of Cycloalkanes. These are alkanes containing one or more rings of carbon atoms.",CHEMBL15980,,
+[C][C][=Branch1][O][=C][C][C][/C][=Branch1][Ring2][=C][/C][O][/C][C],CC(=CCC/C(=C/CO)/C)C,-4.45,GLZPCOQZEFWAFX-JXMROGBWSA-N,637566.0,"This molecule is a colorless to pale yellow oily liquid with a sweet rose odor. (NTP, 1992)",CHEMBL25719,,
+[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)c1ccccc1,-0.3,RWGFKTVRMDUZSP-UHFFFAOYSA-N,7406.0,"This molecule appears as a clear colorless liquid with an aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air. May be moderately toxic by inhalation, ingestion and skin absorption., This molecule is an alkylbenzene that is benzene carrying an isopropyl group., This molecule is used in a variety of petroleum products. Acute (short-term) inhalation exposure to cumene may cause headaches, dizziness, drowsiness, slight incoordination, and unconsciousness in humans. This molecule has a potent central nervous system (CNS) depressant action characterized by a slow induction period and long duration of narcotic effects in animals. This molecule is a skin and eye irritant. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of cumene in humans. Animal studies have reported increased liver, kidney, and adrenal weights from inhalation exposure to cumene. EPA has classified cumene as a Group D, not classifiable as to human carcinogenicity., This molecule is a natural product found in Vaccinium virgatum, Justicia patentiflora, and other organisms with data available., This molecule is found in ceylan cinnamon. This molecule is a trace constituent of ginger oil (Zingiber officinale) Cumene is the common name for isopropylbenzene, an organic compound that is an aromatic hydrocarbon. It is a constituent of crude oil and refined fuels. It is a flammable colorless liquid that has a boiling point of 152 C. Nearly all the cumene that is produced as a pure compound on an industrial scale is converted to cumene hydroperoxide, which is an intermediate in the synthesis of other industrially important chemicals such as phenol and acetone.This molecule has been shown to exhibit catabolic function (A7843).",CHEMBL1398949,,
+[C][C][Branch1][C][C][C][Branch1][C][C][C][Branch1][C][C][C],CC(C)C(C)C(C)C,2.56,RLPGDEORIPLBNF-UHFFFAOYSA-N,11269.0,"This molecule is an alkane that is pentane substituted by a methyl group at positions 2,3 and 4. It is a constituent of gasoline. It has a role as a mammalian metabolite and a nephrotoxic agent. It is an alkane and a volatile organic compound., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (L1296)",,CC(C)C(C)C(C)C,
+[C][C][Branch1][C][C][C][=Branch1][C][=O][C],CC(C)C(=O)C,-3.24,SYBYTAAJFKOIEJ-UHFFFAOYSA-N,11251.0,"This molecule appears as a colorless liquid with a pleasant odor. Flash point below 70 °F. Less dense than water. May be toxic by inhalation and skin absorption. Used as a solvent., This molecule is a ketone., This molecule is a natural product found in Aloe africana, Averrhoa carambola, and other organisms with data available.",CHEMBL3183920,,
+[C][C][C][C][N][C][C][C][C],CCCCNCCCC,-3.24,JQVDAXLFBXTEQA-UHFFFAOYSA-N,8148.0,"This molecule appears as a yellow-colored liquid with a amine-like odor. Denser than water. Very corrosive, may burn skin, eyes, and mucous membranes. Flash point 125 °F. Combustible. Produce toxic oxides of nitrogen when burned. Used to make other chemicals.",CHEMBL3184528,,
+[C][C][C][C][S],CCCCS,-0.99,WQAQPCDUOCURKW-UHFFFAOYSA-N,8012.0,"This molecule appears as a clear, colorless liquid with a strong skunk-like odor. Flash point in range -18 to 43 °F. Less dense than water and slightly soluble in water. Vapors heavier than air.",CHEMBL3188256,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][O][Ring1][#C],c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.81,DJHHDLMTUOLVHY-UHFFFAOYSA-N,35454.0,"This molecule appears as colorless needles or white powder. (NTP, 1992)",CHEMBL343583,,82139.0
+[C][O][C][=C][Branch2][Ring1][Ring1][C][=Branch1][=C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][C][=O][Cl][O][C][O],COc1c(c(c(c(c1Cl)C=O)Cl)OC)O,-8.68,CTFRWEPMHUGVMM-UHFFFAOYSA-N,,,,COc1c(O)c(OC)c(Cl)c(C=O)c1Cl,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N],C1CCC(CC1)N,-4.59,PAFZNILMFXTMIY-UHFFFAOYSA-N,7965.0,This molecule appears as a clear colorless to yellow liquid with an odor of ammonia. Flash point 90 °F. Irritates the eyes and respiratory system. Skin contact may cause burns. Less dense than water. Vapors heavier than air. Toxic oxides of nitrogen produced during combustion.,CHEMBL1794762,,
+[C][Branch1][C][F][Branch1][C][F][Cl],C(F)(F)Cl,-0.5,VOPWNXZWBYDODV-UHFFFAOYSA-N,6372.0,This molecule is a colorless gas with an ethereal odor. It is shipped as a liquefied gas under its own vapor pressure. It is noncombustible. It can asphyxiate by the displacement of air. Contact with the liquid can cause frostbite. Toxic gases can be produced in fires involving this material. Exposure of the container to prolonged heat or fire may cause it to rupture violently and rocket.,CHEMBL116155,,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],COC(=O)c1ccc(cc1)[N+](=O)[O-],-6.88,YOJAHJGBFDPSDI-UHFFFAOYSA-N,,,CHEMBL3560114,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1],CC(=O)c1cccnc1,-8.26,WEGYGNROSJDEIW-UHFFFAOYSA-N,9589.0,"This molecule is an aromatic ketone., This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL3187172,,
+[C][C][#C],CC#C,-0.48,MWWATHDPGQKSAR-UHFFFAOYSA-N,6335.0,"This molecule appears as a colorless liquefied gas with a sweet odor. mp: -104 °C, bp: -23.1 °C. Insoluble in water, soluble in ethanol, chloroform and benzene. Moderately toxic by inhalation. Used as a specialty fuel. Denser than air. Vapors may ignite at distant sources of ignition and flash back., This molecule is an alkyne, a terminal acetylenic compound and a gas molecular entity.",CHEMBL116902,,
+[C][C][C][C][C][C][C][C][C][=O],CCCCCCCCC=O,-2.07,GYHFUZHODSMOHU-UHFFFAOYSA-N,31289.0,"This molecule is a clear brown liquid characterized by a rose-orange odor. Insoluble in water. Found in at least 20 essential oils, including rose and citrus oils and several species of pine oil.",CHEMBL2228376,,
+[C][C][C][=Branch1][C][=O][O],CCC(=O)O,-6.46,XBDQKXXYIPTUBI-UHFFFAOYSA-N,1032.0,"This molecule is a colorless liquid with a sharp rancid odor. Produces irritating vapor. (USCG, 1999)",CHEMBL14021,,
+[C][Branch1][C][Cl][Branch1][C][Cl][Cl],C(Cl)(Cl)Cl,-1.08,HEDRZPFGACZZDS-UHFFFAOYSA-N,6212.0,"This molecule is a colorless liquid with a pleasant, nonirritating odor and a slightly sweet taste. It will burn only when it reaches very high temperatures. In the past, chloroform was used as an inhaled anesthetic during surgery, but it isn't used that way today. Today, chloroform is used to make other chemicals and can also be formed in small amounts when chlorine is added to water. Other names for chloroform aretrichloromethaneandmethyl trichloride.",CHEMBL44618,,
+[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C],Cc1cccc(c1C)C,-1.21,FYGHSUNMUKGBRK-UHFFFAOYSA-N,10686.0,"This molecule is a trimethylbenzene carrying methyl groups at positions 1, 2 and 3. It has been found in Centaurium erythraea. It has a role as a neurotoxin and a plant metabolite., This molecule is a natural product found in Ferulago nodosa, Vitis vinifera, and other organisms with data available.",CHEMBL1797279,,
+[C],C,2.0,VNWKTOKETHGBQD-UHFFFAOYSA-N,297.0,"This molecule is a colorless odorless gas. It is also known as marsh gas or methyl hydride. It is easily ignited. The vapors are lighter than air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used in making other chemicals and as a constituent of the fuel, natural gas., This molecule is a colorless odorless gas. It is also known as marsh gas or methyl hydride. It is easily ignited. The vapors are lighter than air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. It is used in making other chemicals and as a constituent of the fuel, natural gas., This molecule is a colorless odorless liquid. Flammable. Water insoluble., This molecule appears as a flammable gaseous mixture of straight chain hydrocarbons, predominately compressed methane., This molecule is a one-carbon compound in which the carbon is attached by single bonds to four hydrogen atoms. It is a colourless, odourless, non-toxic but flammable gas (b.p. -161℃). It has a role as a fossil fuel, a member of greenhouse gas and a bacterial metabolite. It is a mononuclear parent hydride, a one-carbon compound, a gas molecular entity and an alkane. It is a conjugate acid of a methanide., This molecule is an amorphous form of carbon prepared from incomplete combustion of carbonaceous organic matter. It is activated by an oxidizing gas flow at high temperature passed over its surface to make a fine network of pores, producing a material with large surface area and high affinity for various substances. It is used as a gastric decontaminant and emergency medication to treat poisonings following excessive oral ingestion of certain medications or poisons by absorbing most drugs and toxins. However its effects is rendered poor on some compounds including strong acids or bases, methanol and substances with limited absorptive capacity (including iron, lithium, arsenic). It works by binding to the poison in the gastric contents in a reversible fashion thus may be adminstered together with a cathartic to reduce the small intestine transit time. The clinical applications of activated charcoal occured in the early 1800's. While this management for acute poisoning is considered fairly invasive, it is on the World Health Organization's List of Essential Medicines that includes the most important medications needed in a basic health system., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Macrozamia communis, Dioon spinulosum, and other organisms with data available., This molecule is a gas produced by a group of colonic anaerobes, absorbed from the colon and excreted in expired air. As a result, breath CH4 excretion can be used as an indicator of the in situ activity of the methanogenic flora. All CH4 produced in human beings is a metabolic product of intestinal bacteria, and about 50% of CH4 produced in the gut is absorbed and excreted in expired air. Because there appears to be no catabolism of this gas by other colonic organisms or host cells, breath CH4 measurements provide a rapid, simple means of semi quantitatively assessing the ongoing in situ metabolism of the methanogenic flora. It could seem likely that the intracolonic activity of a variety of bacteria similarly might be assessed quantitatively via analysis of expired air. However, the application of this methodology has been confounded by the rapid catabolism of many volatile bacterial products by other bacteria or human tissue. A striking aspect of the studies of breath CH4 measurements is the enormous individual variations in the excretion of this gas. Virtually all children under 5 years of age and 66% of the adult population do not exhale appreciable quantities of CH4. The remaining 34% of the adult population has appreciable breath methane concentrations of up to 80 ppm (mean, 15.2 ppm; median, 11.8 ppm). On this basis the population can be divided into CH4 producers or nonproducers, although a more accurate term would be to define subjects as being low or high CH4 producers. The primary methanogen present in the human colon, Methanobrevibacter smithii, produces methane via a reaction that relies entirely on H2 produced by other organisms to reduce CO2 to CH4. Thus, breath CH4 concentrations might be expected to mirror breath H2 concentrations; however, the high levels of CH4 observed in the fasting state may result from H2 derived from endogenous rather than dietary substrates. A diverse assortment of conditions has been associated with a high prevalence of methane producers including diverticulosis, cystic fibrosis, high fasting serum cholesterol levels, encopresis in children, and aorto-iliac vascular disease, whereas obesity (measured as skin-fold thickness) was related inversely to methane production. The challenge that remains is to determine to what extent methanogens actively influence body physiology vs. simply serve as passive indicators of colonic function. (A11043)",CHEMBL17564,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Cl],c1ccc(cc1)CCl,-1.93,KCXMKQUNVWSEMD-UHFFFAOYSA-N,7503.0,This molecule appears as a colorless liquid with an irritating odor. Toxic by inhalation and skin absorption. Flash point 153 °F. Slightly soluble in water. Corrosive to metals and tissue. A lachrymator. Density 9.2 lb /gal.,CHEMBL498878,,
+[C][C][C][C][C][C][C][Ring1][=Branch1],CC1CCCCC1,1.7,UAEPNZWRGJTJPN-UHFFFAOYSA-N,7962.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point 25 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a cycloalkane that is cyclohexane substituted by a single methyl group. It has a role as an aprotic solvent, a plant metabolite and a human metabolite. It is a cycloalkane and a volatile organic compound. It derives from a hydride of a cyclohexane., This molecule is a natural product found in Acca sellowiana, Carica papaya, and other organisms with data available.",,CC1CCCCC1,
+[C][C][=C][C][=C][S][Ring1][Branch1],Cc1cccs1,-1.38,XQQBUAPQHNYYRS-UHFFFAOYSA-N,11126.0,This molecule is a member of the class of thiophenes that is thiophene in which the hydrogen atom at position 2 is substituted by a methyl group. It has a role as a flavouring agent and a Maillard reaction product. It is a member of thiophenes and a volatile organic compound. It is functionally related to a thiophene.,,Cc1cccs1,
+[C][=C][C][=N][C][=C][Ring1][=Branch1],c1ccncc1,-4.69,JUJWROOIHBZHMG-UHFFFAOYSA-N,1049.0,"This molecule is a colorless liquid with an unpleasant smell. It can be made from crude coal tar or from other chemicals. This molecule is used to dissolve other substances. It is also used to make many different products such as medicines, vitamins, food flavorings, paints, dyes, rubber products, adhesives, insecticides, and herbicides. This molecule can also be formed from the breakdown of many natural materials in the environment., This molecule appears as a clear colorless to light yellow liquid with a penetrating nauseating odor. Vapors are heavier than air. Toxic by ingestion and inhalation. Combustion produces toxic oxides of nitrogen., This molecule is an azaarene comprising a benzene core in which one -CH group is replaced by a nitrogen atom. It is the parent compound of the class pyridines. It has a role as an environmental contaminant. It is a mancude organic heteromonocyclic parent, a monocyclic heteroarene, an azaarene and a member of pyridines., This molecule is a natural product found in Castanopsis cuspidata, Coffea arabica, and other organisms with data available.",CHEMBL266158,,4784.0
+[C][C][C][C][Cl],CCCCCl,-0.16,VFWCMGCRMGJXDK-UHFFFAOYSA-N,8005.0,This molecule appears as a water white liquid with a sharp odor. Flash point 20 °F. Boiling point 77-78 °C (173 °F). Density 7.5 lb / gal. Slightly soluble in water. Vapors are heavier than air. Used in the manufacture of a variety of organic chemicals.,CHEMBL47259,,
+[C][C@H1][C][C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C],C[C@H]1CC[C@@H](O1)C,-2.92,OXMIDRBAFOEOQT-WDSKDSINSA-N,13855.0,"CID is 13855,compound_name is 2,5-Dimethyltetrahydrofuran,cid_paras is 13855,Molecular_Weight is 100.16,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 100.088815002,Monoisotopic_Mass is 100.088815002,Topological_Polar_Surface_Area is 9.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 53.2,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 2,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;[AlfaAesarMSDS]",,CC1CCC(C)O1,
+[C][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O],Cc1ccc(c(c1)OC)O,-5.8,PETRWTHZSKVLRE-UHFFFAOYSA-N,7144.0,This molecule is a member of phenols and a member of methoxybenzenes.,CHEMBL3182715,,
+[C][C@H1][Branch2][Ring2][Ring2][C@@H1][C@H1][Branch1][Branch1][C@H1][Ring1][Branch1][Cl][C@][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=C][C@@][Ring1][Branch2][Branch1][Branch2][C][Ring1][Branch1][Branch1][C][Cl][Cl][Cl][Cl][Cl][Cl][Cl],C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-3.44,ZGSMDJKPUKPXKQ-JWHHYFNFSA-N,154111604.0,"cid is 154111604,compound_name is 1,3,5,7,8,9,10,10-Octachlorotricyclo[5.2.1.02,6]dec-8-ene,cid_paras is 154111604,Molecular_Weight is 409.8,XLogP3 is 4.9,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 0,Exact_Mass is 409.791872,Monoisotopic_Mass is 405.797772,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 18,Formal_Charge is 0,Complexity is 421,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 6,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,ClC1=C(Cl)C2(Cl)C3C(Cl)CC(Cl)C3C1(Cl)C2(Cl)Cl,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1],Cc1ccccc1,-0.9,YXFVVABEGXRONW-UHFFFAOYSA-N,1140.0,"This molecule is a clear, colorless liquid with a distinctive smell. This molecule occurs naturally in crude oil and in the tolu tree. It is also produced in the process of making gasoline and other fuels from crude oil and making coke from coal. This molecule is used in making paints, paint thinners, fingernail polish, lacquers, adhesives, and rubber and in some printing and leather tanning processes., This molecule appears as a clear colorless liquid with a characteristic aromatic odor. Flash point 40 °F. Less dense than water (7.2 lb / gal) and insoluble in water. Hence floats on water. Vapors heavier than air. May be toxic by inhalation, ingestion or skin contact. Used in aviation and automotive fuels, as a solvent, and to make other chemicals., This molecule is the simplest member of the class toluenes consisting of a benzene core which bears a single methyl substituent. It has a role as a non-polar solvent, a cholinergic antagonist, a neurotoxin and a fuel additive. It is a methylbenzene, a volatile organic compound and a member of toluenes., This molecule is a colorless, liquid that is immiscible in water. It is a mono-substituted benzene derivative used in veterinary medicine as a treatment for various parasites in dogs and cats., This molecule is added to gasoline, used to produce benzene, and used as a solvent. Exposure to toluene may occur from breathing ambient or indoor air affected by such sources. The central nervous system (CNS) is the primary target organ for toluene toxicity in both humans and animals for acute (short-term) and chronic (long-term) exposures. CNS dysfunction and narcosis have been frequently observed in humans acutely exposed to elevated airborne levels of toluene; symptoms include fatigue, sleepiness, headaches, and nausea. CNS depression has been reported to occur in chronic abusers exposed to high levels of toluene. Chronic inhalation exposure of humans to toluene also causes irritation of the upper respiratory tract and eyes, sore throat, dizziness, and headache. Human studies have reported developmental effects, such as CNS dysfunction, attention deficits, and minor craniofacial and limb anomalies, in the children of pregnant women exposed to high levels of toluene or mixed solvents by inhalation. EPA has concluded that that there is inadequate information to assess the carcinogenic potential of toluene., This molecule is an aromatic hydrocarbon composed of a benzene ring linked to one methyl group. This molecule is used a solvent or as a chemical intermediate in various industrial applications. Rapid inhalation of high concentrations of toluene can cause severe neurological complications., This molecule is a natural product found in Vitis rotundifolia, Psidium guajava, and other organisms with data available., This molecule is found in allspice. This molecule is isolated from distilled tolu balsam (Myroxylon balsamum). Minor constituent of lime oil (Citrus aurantifolia).This molecule, formerly known as toluol, is a clear, water-insoluble liquid with the typical smell of paint thinners. It is an aromatic hydrocarbon that is widely used as an industrial feedstock and as a solvent. (Wikipedia). This molecule has been shown to exhibit beta-oxidant, depressant, hepatoprotective, anesthetic and neurotransmitter functions (A7693, A7694, A7695, A7696, A7697).",CHEMBL9113,,
+[C][C][Branch1][C][C][C][O][C][=O],CC(C)COC=O,-2.22,AVMSWPWPYJVYKY-UHFFFAOYSA-N,10957.0,"This molecule appears as a colorless liquid. Less dense than water. Vapors heavier than air. Vapors may be narcotic and irritating in high concentrations. Used as a solvent and to make perfumes., This molecule is a carboxylic ester.",,CC(C)COC=O,
+[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],CCOC(=O)c1ccc(cc1)O,-9.2,NUVBSKCKDOMJSU-UHFFFAOYSA-N,8434.0,"This molecule is an ethyl ester resulting from the formal condensation of the carboxy group of 4-hydroxybenzoic acid with ethanol, It has a role as an antimicrobial food preservative, an antifungal agent, a plant metabolite and a phytoestrogen. It is a paraben and an ethyl ester.",CHEMBL15841,,
+[C][C][O][C][C][O][C][C],CCOCCOCC,-3.54,LZDKZFUFMNSQCJ-UHFFFAOYSA-N,12375.0,This molecule appears as a clear colorless liquid with a faint ether-like odor. Flash point 95 °F. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL1877517,,
+[C][C][C][C][C][O][C][=Branch1][C][=O][C][C],CCCCCOC(=O)CC,-2.11,TWSRVQVEYJNFKQ-UHFFFAOYSA-N,12217.0,"This molecule is a colorless liquid with an apple-like odor. Floats on water. (USCG, 1999)",,CCCCCOC(=O)CC,
+[C][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],CCCc1ccc(cc1)O,-5.21,KLSLBUSXWBJMEC-UHFFFAOYSA-N,12580.0,This molecule is an alkylbenzene.,CHEMBL35297,,
+[C][C][=C][Branch1][C][C][C],CC=C(C)C,1.31,BKOOMYPCSUNDGP-UHFFFAOYSA-N,10553.0,This molecule appears as a clear colorless liquid with a petroleum-like odor. Less dense than water and insoluble in water. Hence floats on water. Vapors heavier than air.,,CC=C(C)C,
+[C][Branch1][Ring1][C][Cl][Cl],C(CCl)Cl,-1.79,WSLDOOZREJYCGB-UHFFFAOYSA-N,11.0,"This molecule is a manufactured chemical that is not found naturally in the environment. It is a clear liquid and has a pleasant smell and sweet taste. The most common use of 1,2-dichloroethane is in the production of vinyl chloride which is used to make a variety of plastic and vinyl products including polyvinyl chloride (PVC) pipes, furniture and automobile upholstery, wall coverings, housewares, and automobile parts. It is also used to as a solvent and is added to leaded gasoline to remove lead.",CHEMBL16370,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C][C],CCC(C)(C)CC,2.56,AEXMKKGTQYQZCS-UHFFFAOYSA-N,11229.0,"This molecule is a natural product found in Hypericum rumeliacum, Halocarpus bidwillii, and other organisms with data available., This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)",CHEMBL3188231,,
+[C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C],Cc1cc2ccccc2cc1C,-2.78,WWGUMAYGTYQSGA-UHFFFAOYSA-N,11386.0,This molecule is a dimethylnaphthalene carrying methyl groups at positions 2 and 3.,CHEMBL1797262,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C],Cc1cccc(n1)C,-4.59,OISVCGZHLKNMSJ-UHFFFAOYSA-N,7937.0,"This molecule appears as a colorless liquid with a peppermint odor. Less dense than water. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion. Used to make other chemicals., This molecule is a member of the class of methylpyridines that is pyridine carrying methyl substituents at positions 2 and 6. It derives from a hydride of a pyridine., This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL22976,,
+[C][O][C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][Branch1][C][F][F],COC(C(Cl)Cl)(F)F,-1.12,RFKMCNOHBTXSMU-UHFFFAOYSA-N,4116.0,"This molecule is a clear colorless liquid with a sweet fruity odor. (NTP, 1992)",CHEMBL1341,,
+[C][C][O][C][C][O][C][=Branch1][C][=O][C],CCOCCOC(=O)C,-5.31,SVONRAPFKPVNKG-UHFFFAOYSA-N,8095.0,This molecule appears as a clear colorless liquid with a pleasant odor. Flash point of 120 °F. Less dense than water. Vapors are heavier than air.,CHEMBL1427293,,
+[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N],COc1cccc(c1)N,-7.29,NCBZRJODKRCREW-UHFFFAOYSA-N,10824.0,"This molecule appears as pale yellow oily liquid or dark red liquid. (NTP, 1992), This molecule is a substituted aniline and an aromatic ether.",CHEMBL1500995,,
+[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=O],c1cc(cnc1)C=O,-7.1,QJZUKDFHGGYHMC-UHFFFAOYSA-N,10371.0,"This molecule is a pyridinecarbaldehyde that is pyridine substituted by a formyl group at position 3., This molecule is a natural product found in Nicotiana tabacum and Capparis spinosa with data available.",CHEMBL268493,,
+[C][C][C][Branch1][C][C][Branch1][C][C][O],CCC(C)(C)O,-4.43,MSXVEPNJUHWQHW-UHFFFAOYSA-N,6405.0,"This molecule appears as a clear, colorless liquid with an odor of camphor. Slightly soluble in water., This molecule is a tertiary alcohol that is propan-1-ol in which both of the hydrogens at position 1 have been replaced by methyl groups. It has a role as a protic solvent. It is a tertiary alcohol and an aliphatic alcohol., This molecule is a natural product found in Carica papaya, Manilkara zapota, and other organisms with data available.",CHEMBL44658,,
+[C][C][C][=C][C][=C][C][=Branch1][S][=C][Ring1][=Branch1][N][Branch1][Ring2][C][O][C][C][=Branch1][C][=O][C][Cl][C][C],CCc1cccc(c1N(COC)C(=O)CCl)CC,-8.21,XCSGPAVHZFQHGE-UHFFFAOYSA-N,2078.0,This molecule is a crystalline solid. Melting point 104-106 °F (40-41 °C). Used as a herbicide.,CHEMBL1414154,,
+[C][N][C][=C][C][=C][Ring1][Branch1],Cn1cccc1,-2.89,OXHNLMTVIGZXSG-UHFFFAOYSA-N,7304.0,"This molecule is a member of pyrroles., This molecule is a natural product found in Erythroxylum coca, Nicotiana tabacum, and other organisms with data available.",CHEMBL1234459,,
+[C][O][C][O][C],COCOC,-2.93,NKDDWNXOKDWJAK-UHFFFAOYSA-N,8020.0,This molecule appears as a clear colorless liquid with a chloroform-like odor. Flash point 0 °F. Boiling point 42.3 °C. Density 0.864 g / cm3 at 68 °F (20 °C). Vapors heavier than air.,CHEMBL15537,,
+[C][C][C][Branch1][Ring1][C][C][O],CCC(CC)O,-4.35,AQIXEPGDORPWBJ-UHFFFAOYSA-N,11428.0,"This molecule is a secondary alcohol that is pentane substituted at position 3 by a hydroxy group. It has a role as a pheromone and a biomarker. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane., This molecule is a natural product found in Cichorium endivia, Zingiber mioga, and other organisms with data available.",CHEMBL47100,,
+[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C],CCCCCCCCCC(=O)C,-2.15,KYWIYKKSMDLRDC-UHFFFAOYSA-N,8163.0,This molecule is a dialkyl ketone with methyl and nonyl as the two alkyl groups. It has a role as a rodenticide and a plant metabolite. It is a dialkyl ketone and a methyl ketone.,CHEMBL1236582,,
+[C][Branch1][Ring1][C][Br][Cl],C(CBr)Cl,-1.95,IBYHHJPAARCAIE-UHFFFAOYSA-N,7849.0,"This molecule is a clear colorless liquid with a sweet chloroform-like odor. (NTP, 1992)",CHEMBL160255,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][I],c1ccc(cc1)I,-1.74,SNHMUERNLJLMHN-UHFFFAOYSA-N,,,CHEMBL116296,,
+[C][C][=C][C][=Branch1][C][=O][C][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][C][C][C],CC1=CC(=O)CC(C1)(C)C,-5.18,HJOVHMDZYOCNQW-UHFFFAOYSA-N,6544.0,"This molecule is a clear liquid that smells like peppermint. It can be dissolved in water and evaporates somewhat faster than water. It is an industrial chemical used as a solvent in some printing inks, paints, lacquers, and adhesives. It is also used as an intermediate in the production of certain chemicals. Although isophorone is an industrial chemical, it also occurs naturally in cranberries.",CHEMBL1882894,,
+[C][C][I],CCI,-0.74,HVTICUPFWKNHNG-UHFFFAOYSA-N,6340.0,This molecule is an iodoalkane that is ethane substituted by an iodo group. It derives from a hydride of an ethane.,,CCI,
+[C][C][C][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O],CCCc1ccc(c(c1)OC)O,-5.26,PXIKRTCSSLJURC-UHFFFAOYSA-N,17739.0,This molecule is a member of methoxybenzenes and a member of phenols.,CHEMBL3186884,,
+[C][C][Branch1][C][C][Br],CC(C)Br,-0.48,NAMYKGVDVNBCFQ-UHFFFAOYSA-N,6358.0,This molecule is an organobromide compound. It is used for introducing the isopropyl functional group in organic synthesis. This molecule is sometimes used as an alternative to ozone-depleting cleaning solvents such as chlorofluorocarbons. This molecule is prepared by heating isopropanol with hydrobromic acid.,CHEMBL451810,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br],Cc1ccc(cc1)Br,-1.39,ZBTMRBYMKUEVEU-UHFFFAOYSA-N,7805.0,"Crystals, clear pale yellow liquid. (NTP, 1992)",CHEMBL1377077,,
+[C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][#N][O],c1cc(ccc1C#N)O,-10.17,CVNOWLNNPYYEOH-UHFFFAOYSA-N,13019.0,This molecule is a member of phenols. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor. It is functionally related to a benzonitrile.,CHEMBL66381,,36300.0
+[C][S][=Branch1][C][=O][=Branch1][C][=O][C],CS(=O)(=O)C,-10.08,HHVIBTZHLRERCL-UHFFFAOYSA-N,6213.0,This molecule is a sulfone.,CHEMBL25028,,
+[C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O],CCc1cccc(c1)O,-6.25,HMNKTRSOROOSPP-UHFFFAOYSA-N,12101.0,"This molecule is a member of phenols., This molecule belongs to the family of Phenols and Derivatives. These are compounds containing a phenol moiety, which is a benzene bearing an hydroxyl group.",CHEMBL58052,,
+[C][C][=C][C][C@H1][Branch1][=Branch1][C][C@@H1][Ring1][=Branch1][O][C][=Branch1][C][=C][C],CC1=CC[C@H](C[C@@H]1O)C(=C)C,-4.44,BAVONGHXFVOKBV-ZJUUUORDSA-N,94221.0,This molecule is a carveol. It has a role as a human metabolite. It is an enantiomer of a (+)-trans-carveol.,CHEMBL1907992,,
+[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Br][Br],c1cc(ccc1Br)Br,-2.3,SWJPEBQEEAHIGZ-UHFFFAOYSA-N,7804.0,This molecule is a dibromobenzene.,CHEMBL195407,,
+[C][O][C][=C][Branch1][#C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Cl][Cl],COc1c(ccc(c1C(=O)O)Cl)Cl,-9.86,IWEDIXLBFLAXBO-UHFFFAOYSA-N,3030.0,"This molecule is a white solid dissolved in a liquid carrier. The carrier is water emulsifiable. The primary hazard is the threat to the environment. Immediate steps should be taken to limit its spread to the environment. Since it is a liquid it can easily penetrate the soil and contaminate groundwater and nearby streams. It can cause illness by inhalation, skin absorption and/or ingestion. It is used as a herbicide.",CHEMBL476936,,
+[C][C][/C][=C][\C],CC/C=C\C,1.31,QMMOXUPEWRXHJS-HYXAFXHYSA-N,5326160.0,This molecule appears as a colorless liquid with a hydrocarbon odor. Usually found as a technical grade consisting of a mixture of isomers. Insoluble in water. Used as a solvent in organic synthesis and as a polymerization inhibitor.,,CC=CCC,
+[C][C],CC,1.83,OTMSDBZUPAUEDD-UHFFFAOYSA-N,6324.0,"This molecule appears as a colorless odorless gas. It is easily ignited. The vapors are heavier than air. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. Contact with the liquid may cause frostbite., This molecule appears as a colorless odorless very cold liquid. Boils at -88.6 °C. Easily ignited and a flame can flash back to the source of a leak very easily. Vapors are heavier than air. Vapors can asphyxiate by the displacement of air from enclosed spaces. Direct contact can cause frostbite. Contact of very cold liquid with water may result in vigorous or violent boiling. If the water is hot, there is the possibility that a liquid ""superheat"" explosion may occur. Pressures may build to dangerous levels if liquid gas contacts water in a closed container. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket. Used in manufacturing other chemicals., This molecule is an alkane comprising of two carbon atoms. It has a role as a refrigerant and a plant metabolite. It is a gas molecular entity and an alkane., This molecule is a natural product found in Eupatorium capillifolium, Bupleurum acutifolium, and other organisms with data available.",CHEMBL135626,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C],COc1ccccc1OC,-5.33,ABDKAPXRBAPSQN-UHFFFAOYSA-N,7043.0,This molecule is a dimethoxybenzene with the methoxy groups at ortho-positions. It has a role as a plant metabolite.,CHEMBL1668603,,319339.0
+[C][C][S][C][C],CCSCC,-1.46,LJSQFQKUNVCTIA-UHFFFAOYSA-N,9609.0,This molecule appears as a colorless oily liquid with a garlic-like odor. Less dense than water. Vapors heavier than air. May irritate skin and eyes. Used to make other chemicals.,CHEMBL117181,,
+[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][#N],c1cc(cnc1)C#N,-6.75,GZPHSAQLYPIAIN-UHFFFAOYSA-N,79.0,This molecule is a nitrile that is pyridine substituted by a cyano group at position 3. It is a nitrile and a member of pyridines. It is functionally related to a pyridine.,CHEMBL3181972,,
+[C][=C][C][=Branch1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][Cl][Cl],c1cc(c(cc1O)Cl)Cl,-7.29,WDNBURPWRNALGP-UHFFFAOYSA-N,7258.0,"This molecule appears as needles (from benzene, petroleum ether) or light brown and yellow crystals. Odor threshold 100 micrograms/liter. Taste threshold 0.3 micrograms/liter in water. (NTP, 1992)",CHEMBL1549385,,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],COc1ccccc1,-2.45,RDOXTESZEPMUJZ-UHFFFAOYSA-N,7519.0,"This molecule appears as a clear straw-colored liquid with an aromatic odor. Insoluble in water and the same density as water. Vapors heavier than air. Moderately toxic by ingestion. A skin irritant. Used to make perfumes, flavorings and as a solvent., This molecule is a monomethoxybenzene that is benzene substituted by a methoxy group. It has a role as a plant metabolite., This molecule is a natural product found in Peristeria elata, Phallus impudicus, and other organisms with data available.",CHEMBL278024,,5822.0
+[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C],Cc1ccc(c(c1)O)C,-5.91,NKTOLZVEWDHZMU-UHFFFAOYSA-N,7267.0,"This molecule is a colorless to off-white crystalline solid. Odor threshold concentration 0.4 mg/L. Taste threshold concentration 0.5 mg/L. (NTP, 1992), This molecule is a member of the class of phenols that phenol substituted by methyl groups at positions 2 and 5. It has a role as a volatile oil component and an animal metabolite. It derives from a hydride of a p-xylene.",CHEMBL192591,,
+[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][Cl],c1cc(ccc1Cl)Cl,-1.01,OCJBOOLMMGQPQU-UHFFFAOYSA-N,4685.0,"This molecule appears as a white colored liquid with the odor of moth balls. Denser than water and insoluble in water. Flash point below 200 °F. Used as a moth repellent, to make other chemicals, as a fumigant, and for many other uses.",CHEMBL190982,,
+[C][Branch1][C][F][Cl],C(F)Cl,-0.77,XWCDCDSDNJVCLO-UHFFFAOYSA-N,11643.0,This molecule is a hydrochlorofluorocarbon.,,FCCl,
+[C][C][C][C][=C],CCCC=C,1.68,YWAKXRMUMFPDSH-UHFFFAOYSA-N,8004.0,"This molecule is a colorless liquid with an odor of gasoline. Flash point -20 °F (Aldrich). Insoluble in water and less dense than water. Hence floats on water. Flammable vapor is produced. Boiling point 86 °F. (USCG, 1999)",CHEMBL295337,,
+[C][=C][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl],c1cc(c(c(c1Cl)Cl)Cl)Cl,-1.34,GBDZXPJXOMHESU-UHFFFAOYSA-N,12463.0,"This molecule appears as white to off-white crystals. (NTP, 1992)",CHEMBL46422,,
+[C][C][C][C][C][C][#C],CCCCCC#C,0.6,YVXHZKKCZYLQOP-UHFFFAOYSA-N,12350.0,"CID is 12350,compound_name is 1-Heptyne,cid_paras is 12350,Molecular_Weight is 96.17,XLogP3 is 3.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 3,Exact_Mass is 96.093900383,Monoisotopic_Mass is 96.093900383,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 63.4,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,C#CCCCCC,
+[C][C][C][C][C][C][C][C][C][=Branch1][C][=O][C],CCCCCCCCC(=O)C,-2.34,ZAJNGDIORYACQU-UHFFFAOYSA-N,12741.0,These molecules is a methyl ketone that is decane in which the methylene hydrogens at position 2 are replaced by an oxo group. It has a role as a plant metabolite. It derives from a hydride of a decane.,CHEMBL47127,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Cl],c1ccc(cc1)Cl,-1.12,MVPPADPHJFYWMZ-UHFFFAOYSA-N,7964.0,"This molecule is a colorless, flammable liquid with an aromatic, almond-like odor. Some of it will dissolve in water, but it readily evaporates into air. It does not occur naturally in the environment. This molecule production in the United States has declined by more than 60% from its peak in 1960. It was used in the past to make other chemicals, such as phenol and DDT. Now chlorobenzene is used as a solvent for some pesticide formulations, to degrease automobile parts, and as a chemical intermediate to make several other chemicals.",CHEMBL16200,,
+[C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)CCOC(c1ccccc1)c2ccccc2,-9.34,ZZVUWRFHKOJYTH-UHFFFAOYSA-N,3100.0,This molecule is a first generation antihistamine that is used for symptoms of allergic rhinitis and the common cold. It is also commonly used as a mild sleeping aid. This molecule has not been linked to instances of clinically apparent acute liver injury.,CHEMBL657,,
+[C][C][C][C][C][=O],CCCCC=O,-3.03,HGBOYTHUEUWSSQ-UHFFFAOYSA-N,8063.0,"This molecule appears as a colorless liquid. Slightly soluble in water and less dense than water. Flash point 54 °F. Vapors heavier than air. Used to make artificial flavorings and rubber., This molecule is a saturated fatty aldehyde composed from five carbons in a straight chain. It has a role as a plant metabolite., This molecule is a solid. This compound belongs to the polyamines. These are compounds containing more than one amine group. This drug targets the protein cAMP-dependent protein kinase catalytic subunit alpha., This molecule is a natural product found in Cichorium endivia, Castanopsis cuspidata, and other organisms with data available.",CHEMBL18602,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccc(cc1)Oc2ccccc2,-2.87,USIUVYZYUHIAEV-UHFFFAOYSA-N,7583.0,"This molecule appears as colorless liquid with a mild pleasant odor. May float or sink in water. Freezing point is 81 °F. (USCG, 1999)",CHEMBL38934,,18723.0
+[C][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1],C1CCC(=O)CC1,-4.91,JHIVVAPYMSGYDF-UHFFFAOYSA-N,7967.0,"This molecule appears as a colorless to pale yellow liquid with a pleasant odor. Less dense than water. Flash point 111 °F. Vapors heavier than air. Used to make nylon, as a chemical reaction medium, and as a solvent., This molecule is a cyclic ketone that consists of cyclohexane bearing a single oxo substituent. It has a role as a human xenobiotic metabolite., This molecule is a six-carbon cyclic molecule with a ketone functional group. It is a colorless, oily liquid with an acetone-like smell., This molecule is a natural product found in Ilex chinensis, Cichorium endivia, and other organisms with data available.",CHEMBL18850,,
+[C][C][C][C][N+1][=Branch1][C][=O][O-1],CCCC[N+](=O)[O-],-3.09,NALZTFARIYUCBY-UHFFFAOYSA-N,12302.0,"This molecule is a colorless liquid. (NTP, 1992)",CHEMBL1448549,,
+[C][=C][N][=C][C][=C][Ring1][=Branch1][C][=O],c1cnccc1C=O,-7.0,BGUWFUQJCDRPTL-UHFFFAOYSA-N,13389.0,"CID is 13389,compound_name is 4-Pyridinecarboxaldehyde,cid_paras is 13389,Molecular_Weight is 107.11,XLogP3 is 0.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 1,Exact_Mass is 107.037113783,Monoisotopic_Mass is 107.037113783,Topological_Polar_Surface_Area is 30,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 76.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Yellowliquid;[AlfaAesarMSDS]",CHEMBL2251606,,
+[C][Branch1][Ring1][C][Cl][O][C][C][Cl],C(CCl)OCCCl,-4.23,ZNSMNVMLTJELDZ-UHFFFAOYSA-N,8115.0,"This molecule is a colorless, nonflammable liquid with a strong unpleasant odor. It dissolves easily in water, and some of it will slowly evaporate to the air. It does not occur naturally. This molecule is made in factories, and most of it is used to make pesticides. Some of it is used as a solvent, cleaner, component of paint and varnish, rust inhibitor, or as a chemical intermediate to make other chemicals.",CHEMBL1613350,,
+[C][C][N+1][=Branch1][C][=O][O-1],CC[N+](=O)[O-],-3.71,MCSAJNNLRCFZED-UHFFFAOYSA-N,6587.0,"This molecule appears as a colorless oily liquid with a pleasant odor. Flash point of 82 °F. Decomposes above 350 °F. Density 1.052 g / cm3. Vapors much heavier than air. and insoluble in water. Vapors may irritate skin, eyes and mucous membranes. Produces toxic oxides of nitrogen during combustion. Used as a propellant and as a solvent.",CHEMBL15625,,
+[C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][Cl],c1cc(cnc1)Cl,-4.01,PWRBCZZQRRPXAB-UHFFFAOYSA-N,,,CHEMBL5414002,,
+[C][Br],CBr,-0.82,GZUXJHMPEANEGY-UHFFFAOYSA-N,6323.0,"This molecule is a manufactured chemical. It also occurs naturally in small amounts in the ocean where it is formed, probably by algae and kelp. It is a colorless, nonflammable gas with no distinct smell. Other names for bromomethane are methyl bromide, mono-bromomethane, and methyl fume. Trade names include Embafume and Terabol. This molecule is used to kill a variety of pests including rats, insects, and fungi. It is also used to make other chemicals or as a solvent to get oil out of nuts, seeds, and wool.",CHEMBL48339,,
+[C][O],CO,-5.1,OKKJLVBELUTLKV-UHFFFAOYSA-N,887.0,"This molecule appears as a colorless fairly volatile liquid with a faintly sweet pungent odor like that of ethyl alcohol. Completely mixes with water. The vapors are slightly heavier than air and may travel some distance to a source of ignition and flash back. Any accumulation of vapors in confined spaces, such as buildings or sewers, may explode if ignited. Used to make chemicals, to remove water from automotive and aviation fuels, as a solvent for paints and plastics, and as an ingredient in a wide variety of products., This molecule appears as a yellow-colored liquid with an ""alcohol"" odor. Less dense than water. Vapors heavier than air. Corrosive. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make other chemicals., This molecule is the primary alcohol that is the simplest aliphatic alcohol, comprising a methyl and an alcohol group. It has a role as an amphiprotic solvent, a fuel, a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is an alkyl alcohol, a one-carbon compound, a volatile organic compound and a primary alcohol. It is a conjugate acid of a methoxide., This molecule is released to the environment during industrial uses and naturally from volcanic gases, vegetation, and microbes. Exposure may occur from ambient air and during the use of solvents. Acute (short-term) or chronic (long-term) exposure of humans to methanol by inhalation or ingestion may result in blurred vision, headache, dizziness, and nausea. No information is available on the reproductive, developmental, or carcinogenic effects of methanol in humans. Birth defects have been observed in the offspring of rats and mice exposed to methanol by inhalation. EPA has not classified methanol with respect to carcinogenicity., This molecule is used as a solvent and as an intermediate in chemical synthesis.  Component of deicing mixtures and preservatives. Toxic., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Origanum sipyleum, Thymus zygioides, and other organisms with data available., This molecule is the simplest alcohol, and is a light, volatile, colourless, flammable, poisonous liquid with a distinctive odor that is somewhat milder and sweeter than ethanol (Wikipedia). This molecule is responsible for accidental, suicidal, and epidemic poisonings, resulting in death or permanent sequelae. Toxicity is due to the metabolic products of alcohol dehydrogenase (ADH) and aldehyde dehydrogenase. (A7768). The rapid and accurate diagnosis of toxic alcohol poisoning due to methanol (methyl alcohol) is paramount in preventing serious adverse outcomes. The quantitative measurement of specific serum levels of methanol using gas chromatography is expensive, time consuming and generally only available at major tertiary-care facilities. (A7769).",CHEMBL14688,,
+[C][C][C][C][C][C][C][=O],CCCCCCC=O,-2.67,FXHGMKSSBGDXIY-UHFFFAOYSA-N,8130.0,"This molecule appears as a colorless, oily liquid with a penetrating fruity odor. Insoluble in water and less dense than water. Hence floats on water. Used to make perfumes and pharmaceuticals., This molecule is an n-alkanal resulting from the oxidation of the alcoholic hydroxy group of heptan-1-ol to the corresponding aldehyde. An endogenous aldehyde coming from membrane lipid oxidation, it is found in the blood of lung cancer patients and has been regarded as a potential biomarker of lung cancer. It has a role as a biomarker. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Castanopsis cuspidata, Peristeria elata, and other organisms with data available., This molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. This molecule is found in allspice. This molecule is found in essential oils of ylang-ylang, clary sage, California orange, bitter orange and others. This molecule is a flavouring agent This molecule or heptanaldehyde is an alkyl aldehyde with a strong fruity odor which is used as an ingredient in cosmetics, perfumes, and flavors. It can be obtained from castor oil by distillation under reduced pressure. Industrially, it is used in the manufacture of 1-heptanol and ethyl heptanoate. This molecule belongs to the family of Medium-chain Aldehydes. These are An aldehyde with a chain length containing between 6 and 12 carbon atoms.",CHEMBL18104,,
+[C][=C][C][=Branch2][Ring1][#Branch1][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][=C][Branch1][Branch2][C][=C][C][=C][Ring1][=Branch1][Cl][Cl][Cl],c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl,-2.28,PXAGFNRKXSYIHU-UHFFFAOYSA-N,27588.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",CHEMBL82258,,
+[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][N+1][=Branch1][C][=O][O-1],c1ccc(c(c1)N)[N+](=O)[O-],-7.37,DPJCXCZTLWNFOH-UHFFFAOYSA-N,6946.0,"This molecule is an orange solid with a musty odor. Sinks and mixes slowly with water. (USCG, 1999)",CHEMBL274009,,4837.0
+[C][N][C][C][C][C][C][Ring1][=Branch1],CN1CCCCC1,-3.88,PAMIQIKDUOTOBW-UHFFFAOYSA-N,12291.0,This molecule appears as a colorless liquid with the odor of pepper. May irritate skin and eyes. Vapors heavier than air. Used as a solvent and to make other chemicals.,CHEMBL281417,,
+[C][C][C][C][C][C][C][C][=O],CCCCCCCC=O,-2.29,NUJGJRNETVAIRJ-UHFFFAOYSA-N,454.0,"This molecule is a colorless liquids with a strong fruity odor. Less dense than water and insoluble in water. Flash points 125 °F. Used in making perfumes and flavorings., This molecule is a saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has a role as a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Thymus zygioides, and other organisms with data available.",CHEMBL18407,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],c1ccc(cc1)[N+](=O)[O-],-4.12,LQNUZADURLCDLV-UHFFFAOYSA-N,7416.0,"This molecule is an industrial chemical. It is an oily yellow liquid with an almond-like odor. It dissolves only slightly in water and will evaporate to air. It is produced in large quantities for use in industry. Most of the nitrobenzene produced in the United States is used to manufacture a chemical called aniline. This molecule is also used to produce lubricating oils such as those used in motors and machinery. A small amount of nitrobenzene is used in the manufacture of dyes, drugs, pesticides, and synthetic rubber., This molecule appears as a pale yellow to dark brown liquid. Flash point 190 °F. Very slightly soluble in water. Toxic by inhalation and by skin absorption. Combustion give toxic oxides of nitrogen. Density 10.0 lb /gal., This molecule is a nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is a member of nitrobenzenes and a nitroarene., This molecule is used to manufacture aniline. Acute (short-term) and chronic (long-term) inhalation, oral, and dermal exposure of humans to nitrobenzene result in effects on the blood (i.e., methemoglobinemia). At low nitrobenzene concentrations, symptoms include fatigue, weakness, dyspnea, headache, and dizziness. At higher concentrations, depressed respiration, bluish-gray skin, disturbed vision, and coma may occur. No information is available on the reproductive, developmental, or carcinogenic effects of nitrobenzene in humans. Animal studies indicate that inhalation exposure to nitrobenzene does not result in developmental effects, while reproductive effects, such as a decrease in fertility, reduced testicular weights, and decreased sperm production, have been noted. EPA has classified nitrobenzene as a Group D, not classifiable as to human carcinogenicity., This molecule is a yellowish, oily, aromatic nitro-compound with an almond-like odor that emits toxic fumes of nitrogen oxides upon combustion. This molecule is primarily used in the manufacture of aniline, but is also used in the manufacture of lubricating oils, dyes, drugs, pesticides, and synthetic rubber. Exposure to nitrobenzene irritates the skin, eyes and respiratory tract and can result in methemoglobinemia causing fatigue, dyspnea, dizziness, disturbed vision, shortness of breath, collapse and even death. This molecule also damages the liver, spleen, kidneys and central nervous system. This substance is a possible mutagen and is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is consumed in the production of aniline, which is a precursor to rubber chemicals, pesticides, dyes, explosives, and pharmaceuticals. Nitrobenzene is an organic compound with the chemical formula C6H5NO2. It is a water-insoluble pale yellow oil with an almond-like odor. It freezes to give greenish-yellow crystals. It is produced on a large scale from benzene as a precursor to aniline. In the laboratory, it is occasionally used as a solvent, especially for electrophilic reagents. Nitrobenzene is prepared by nitration of benzene with a mixture of concentrated sulfuric acid, water, and nitric acid. This mixture is sometimes called 'mixed acid.' The production of nitrobenzene is one of the most dangerous processes conducted in the chemical industry because of the exothermicity of the reaction ( delta H = 117 kJ/mol).",CHEMBL15750,,
+[C][C@@H1][C][C][C@H1][Branch1][Branch2][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][C],C[C@@H]1CC[C@H](C(=O)C1)C(C)C,-2.53,NFLGAXVYCFJBMK-BDAKNGLRSA-N,26447.0,"This molecule is a menthone that is cyclohexanone substituted by a methyl and an isopropyl group at positions 5 and 2 respectively (the 2S,5R-stereoisomer). It is an enantiomer of a (+)-menthone.",CHEMBL276311,,
+[C][Branch2][Ring1][Branch1][C@@H1][C@H1][Branch1][S][C@@H1][Branch1][N][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][O][Ring1][=Branch1][O][O][O][O][O],C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,-25.47,WQZGKKKJIJFFOK-VFUOTHLCSA-N,64689.0,This molecule is d-Glucopyranose with beta configuration at the anomeric centre. It has a role as an epitope and a mouse metabolite. It is an enantiomer of a beta-L-glucose.,CHEMBL1614854,,
+[C][F],CF,-0.22,NBVXSUQYWXRMNV-UHFFFAOYSA-N,11638.0,"This molecule is a colorless flammable gas which is heavier than air. It has an agreeable ether-like odor. It is narcotic in high concentrations. It burns with evolution of hydrogen fluoride. The flame is colorless, similar to alcohol. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket.",CHEMBL116838,,
+[C][S][=Branch1][C][=O][C],CS(=O)C,-9.28,IAZDPXIOMUYVGZ-UHFFFAOYSA-N,679.0,"This molecule appears as a clear liquid, essentially odorless. Closed cup flash point 192 °F. Vapors are heavier than air. Contact with the skin may cause stinging and burning and lead to an odor of garlic on the breath. An excellent solvent that can transport toxic solutes through the skin. High vapor concentrations may cause headache, dizziness, and sedation.",CHEMBL504,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O],c1ccc2c(c1)Oc3ccccc3O2,-3.15,NFBOHOGPQUYFRF-UHFFFAOYSA-N,9216.0,"This molecule appears as white crystals or crystalline solid. (NTP, 1992)",CHEMBL3184198,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N],Cc1ccccc1N,-5.53,RNVCVTLRINQCPJ-UHFFFAOYSA-N,7242.0,"This molecule appears as a clear colorless or light yellow liquid. May become reddish brown on exposure to air and light. Flash point 185 °F. Has about the same density as water and is very slightly soluble in water. Vapors are heavier than air. Confirmed carcinogen., This molecule is an aminotoluene in which the amino substituent is ortho to the methyl group. It has a role as a carcinogenic agent., This molecule is primarily used in the manufacture of dyes. This molecule is highly toxic to humans when absorbed through the skin, inhaled as vapor, or swallowed. Acute (short-term) exposure of humans to o- toluidine affects the blood (i.e., methemoglobinemia), with clinical signs of central nervous system depression. The chronic (long-term) effects in workers exposed to o-toluidine include anemia, anorexia, weight loss, skin lesions, central nervous system depression, cyanosis, and methemoglobinemia. Animal studies indicate that chronic exposure too-toluidine causes effects on the spleen, liver, urinary bladder, and blood. Occupational exposure to dyestuffs (including o-toluidine) is associated with an increased risk of bladder cancer. 2-Methylaniline hydrochloride (the hydrochloride salt of o-toluidine) was carcinogenic in rats and mice. This molecule has been classified by EPA as a Group B2, probable human carcinogen., This molecule is a synthetic, light sensitive, light yellow liquid that is slightly soluble in water and miscible with carbon tetrachloride, diethyl ether and ethanol. The hydrochloride is a synthetic, light sensitive, white crystalline powder that is soluble in dimethylsulfoxide and ethanol. This molecule and o-toluidine hydrochloride are used primarily as intermediates in the manufacture of dyes and pigments. When heated to decomposition, o-toluidine emits toxic fumes of nitrogen oxides while the hydrochloride also produces hydrochloric acid. Four studies of workers exposed to o-toluidine reported an excess of bladder cancers. This molecule and o-toluidine hydrochloride are reasonably anticipated to be human carcinogens. (NCI05), This molecule is a natural product found in Camellia sinensis with data available., These molecules are quite similar to those of aniline and toluidines have properties in common with other aromatic amines. Due to the amino group bonded to the aromatic ring, the toluidines are weakly basic. None of the toluidines is very soluble in pure water, but will become soluble if the aqueous solution is acidic due to formation of ammonium salts, as usual for organic amines. At room temperature and pressure, ortho- and meta-toluidines are viscous liquids, but para-toluidine is a flaky solid. This can be explained by the fact that the p-toluidine molecules are more symmetrical and fit into a crystalline structure more easily. p-Toluidine can be obtained from reduction of p-nitrotoluene. p-Toluidine reacts with formaldehyde to form Troger's base.",CHEMBL1381,,
+[C][C][C][C][Br],CCCCBr,-0.4,MPPPKRYCTPRNTB-UHFFFAOYSA-N,8002.0,This molecule appears as a clear colorless liquid. Flash point 65 °F. Denser than water and insoluble in water. Vapors heavier than air.,CHEMBL160949,,
+[C][C][C][C][C][C][C][C][C][O],CCCCCCCCCO,-3.88,ZWRUINPWMLAQRD-UHFFFAOYSA-N,8914.0,"This molecule appears as colorless liquid with a rose or fruity odor. Floats on water. Freezing point 23 °F. (USCG, 1999)",CHEMBL24563,,
+[C][C][=C][C][=N][C][=C][Ring1][=Branch1],Cc1ccncc1,-4.93,FKNQCJSGGFJEIZ-UHFFFAOYSA-N,7963.0,"This molecule is a colorless moderately volatile liquid. (NTP, 1992), This molecule is a methylpyridine in which the methyl substituent is at position 4., This molecule is a natural product found in Nicotiana tabacum and Camellia sinensis with data available.",CHEMBL15544,,
+[C][=Branch1][=Branch1][=C][Branch1][C][Cl][Cl][Branch1][C][Cl][Cl],C(=C(Cl)Cl)(Cl)Cl,0.1,CYTYCFOTNPOANT-UHFFFAOYSA-N,31373.0,This molecule is a manufactured chemical that is widely used for dry cleaning of fabrics and for metal-degreasing. It is also used to make other chemicals and is used in some consumer products.,CHEMBL114062,,
+[C][C][Branch1][C][C][Branch1][C][C][Br],CC(C)(C)Br,0.84,RKSOPLXZQNSWAS-UHFFFAOYSA-N,10485.0,This molecule appears as a colorless liquid. Slightly denser than water and insoluble in water. Harmful if inhaled.,CHEMBL347644,,
+[C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],C=C(c1ccccc1)c2ccccc2,-2.78,ZMYIIHDQURVDRB-UHFFFAOYSA-N,,,,C=C(c1ccccc1)c1ccccc1,
+[C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C],CCc1ccc(cc1)C,-0.95,JRLPEMVDPFPYPJ-UHFFFAOYSA-N,12160.0,This molecule is a natural product found in Gossypium hirsutum and Carica papaya with data available.,CHEMBL195384,,
+[C][C][=C][C][=C][N][=C][Ring1][=Branch1],Cc1cccnc1,-4.77,ITQTTZVARXURQS-UHFFFAOYSA-N,7970.0,"This molecule is a colorless liquid with a sweetish odor. (NTP, 1992), This molecule is a methylpyridine that is pyridine substituted by a methyl group at position 3., This molecule is a natural product found in Coffea arabica, Mentha arvensis, and other organisms with data available.",CHEMBL15722,,
+[C][O][C][C][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C],COCC(OC)(OC)OC,-5.73,VPZFYLQMPOIPKH-UHFFFAOYSA-N,,,,COCC(OC)(OC)OC,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1],c1ccc-2c(c1)Cc3c2cccc3,-3.35,NIHNNTQXNPWCJQ-UHFFFAOYSA-N,6853.0,"This molecule is a white leaflets. Sublimes easily under a vacuum. Fluorescent when impure. (NTP, 1992)",CHEMBL16236,,
+[C][C][=Branch1][C][=O][N],CC(=O)N,-9.71,DLFVBJFMPXGRIB-UHFFFAOYSA-N,178.0,"This molecule appears as colorless crystals with a mousy odor (NTP, 1999). Low toxicity., This molecule is a member of the class of acetamides that results from the formal condensation of acetic acid with ammonia. It is a monocarboxylic acid amide, a N-acylammonia and a member of acetamides. It is a tautomer of an acetimidic acid., This molecule is used primarily as a solvent and a plasticizer. Workers may be exposed in the plastics and chemical industries. It causes mild skin irritation from acute (short-term) exposure. No information is available on the chronic (long-term), reproductive/developmental, or carcinogenic effects of acetamide in humans. EPA has not classified acetamide for carcinogenicity., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Convolvulus erinaceus, Marasmius oreades, and other organisms with data available., This molecule is found in red beetroot. This molecule (or acetic acid amide or ethanamide), CH3CONH2, the amide of acetic acid, is a white crystalline solid in pure form. It is produced by dehydrating ammonium acetate. This molecule has been shown to exhibit anti-microbial, anti-inflammatory, anti-arthritic and antibiotic functions. This molecule belongs to the family of Primary Carboxylic Acid Amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. (A3310, A3311, A3311, A3312)., This molecule is a mineral with formula of CH3CONH2. The corresponding IMA (International Mineralogical Association) number is IMA1974-039. The IMA symbol is Ace.",CHEMBL16081,,
+[C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C],COS(=O)(=O)OC,-5.1,VAYGXNSJCAHWJZ-UHFFFAOYSA-N,6497.0,"This molecule is a colorless oily liquid, odorless to a faint onion-like odor. It is very toxic by inhalation. It is a combustible liquid and has a flash point of 182 °F. It is slightly soluble in water and decomposed by water to give sulfuric acid with evolution of heat. It is corrosive to metals and tissue. It is a potent methylating agent.",CHEMBL162150,,
+[C][Branch1][=Branch1][C][Branch1][C][Cl][Cl][Branch1][C][Cl][Cl],C(C(Cl)Cl)(Cl)Cl,-2.37,QPFMBZIOSGYJDE-UHFFFAOYSA-N,6591.0,"This molecule is a manufactured, colorless, dense liquid that does not burn easily. It is volatile and has a sweet odor. In the past, it was used in large amounts to produce other chemicals, as an industrial solvent to clean and degrease metals, and as an ingredient in paints and pesticides. Commercial production of 1,1,2,2-tetrachloroethane for these uses has stopped in the United States. It presently is used only as a chemical intermediate in the production of other chemicals.",CHEMBL47258,,22402.0
+[C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],COC(=O)C1CCCCC1,-3.3,ZQWPRMPSCMSAJU-UHFFFAOYSA-N,20748.0,This molecule is a methyl ester resulting from the formal condensation of the carboxy group of cyclohexanecarboxylic acid with methanol. It has a role as a human metabolite and a flavouring agent. It is a methyl ester and a volatile organic compound. It is functionally related to a cyclohexanecarboxylic acid.,,COC(=O)C1CCCCC1,
+[C][C][C][C][C][C][Br],CCCCCCBr,0.18,MNDIARAMWBIKFW-UHFFFAOYSA-N,8101.0,"This molecule is an organobromide compound. It is used to manufacture pharmaceuticals and organic chemicals. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625, L684)",CHEMBL3187491,,
+[C][C][C][C][C][C][C][Br],CCCCCCCBr,0.34,LSXKDWGTSHCFPP-UHFFFAOYSA-N,12216013.0,"cid is 12216013,compound_name is 1-bromo(114C)heptane,cid_paras is 12216013,Molecular_Weight is 181.09,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 5,Exact_Mass is 180.03896,Monoisotopic_Mass is 180.03896,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 35.4,Isotope_Atom_Count is 1,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCCCCBr,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][O][Cl],c1ccc2c(c1)Oc3cccc(c3O2)Cl,-3.52,VGGGRWRBGXENKI-UHFFFAOYSA-N,37207.0,"This molecule is one of 75 chlorinated dibenzo-p-dioxin (CDD) congeners. CDDs are a class of manufactured chemicals that consist of dioxin skeletel structures with chlorine substituents. They are also persistent organic pollutants (POPs), thus their production is regulated in most areas. Dioxins occur as by-products from the manufacture of organochlorides, the bleaching of paper, chlorination by waste and drinking water treatment plants, municipal solid waste and industrial incinerators, and natural sources such as volcanoes and forest fires. (L177, L178)",CHEMBL137620,,82331.0
+[C][O][C][Branch1][Ring2][C][C][#N][Branch1][Ring1][O][C][O][C],COC(CC#N)(OC)OC,-6.4,IPJDXQYLAATRJK-UHFFFAOYSA-N,,,,COC(CC#N)(OC)OC,
+[C][C][C@H1][Branch1][C][C][Cl],CC[C@H](C)Cl,0.0,BSPCSKHALVHRSR-BYPYZUCNSA-N,6563.0,This molecule is a chloroalkane that is butane which carries a chloro group at position 2. It derives from a hydride of a butane.,CHEMBL346529,CCC(C)Cl,
+[C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CCCCCCc1ccccc1,-0.04,LTEQMZWBSYACLV-UHFFFAOYSA-N,14109.0,This molecule is a member of benzenes.,,CCCCCCc1ccccc1,
+[C][O][C][=C][C][=Branch1][=C][=C][Branch1][#Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][O][C][Cl][C][=O],COc1cc(c(c(c1O)OC)Cl)C=O,-7.78,GRIHRCLOUQZXPD-UHFFFAOYSA-N,,,,COc1cc(C=O)c(Cl)c(OC)c1O,
+[C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F],c1cc(cc(c1)C(F)(F)F)C(F)(F)F,1.07,SJBBXFLOLUTGCW-UHFFFAOYSA-N,,,,FC(F)(F)c1cccc(C(F)(F)F)c1,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=C][N][=C][Ring1][Branch1],c1ccc(cc1)Cn2ccnc2,-7.63,KKKDZZRICRFGSD-UHFFFAOYSA-N,77918.0,"This molecule, an N-imidazole derivative, has been shown to have strong cardiotonic activity.",CHEMBL14192,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][N],c1ccc2c(c1)cccc2N,-7.28,RUFPHBVGCFYCNW-UHFFFAOYSA-N,8640.0,"This molecule appears as a crystalline solid or a solid dissolved in a liquid. Insoluble in water and denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.",CHEMBL57394,,30103.0
+[C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C],CCOC(=O)CC(=O)OCC,-6.0,IYXGSMUGOJNHAZ-UHFFFAOYSA-N,7761.0,This molecule is a dicarboxylic acid.,CHEMBL177114,,102915.0
+[C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1],CC(=O)C1CC1,-4.61,HVCFCNAITDHQFX-UHFFFAOYSA-N,13004.0,"CID is 13004,compound_name is Cyclopropyl methyl ketone,cid_paras is 13004,Molecular_Weight is 84.12,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 1,Exact_Mass is 84.057514874,Monoisotopic_Mass is 84.057514874,Topological_Polar_Surface_Area is 17.1,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 72.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;[AlfaAesarMSDS]",CHEMBL5269860,,
+[C][C][=C][NH1][C][=Ring1][Branch1],c1cc[nH]c1,-4.78,KAESVJOAVNADME-UHFFFAOYSA-N,8027.0,"This molecule is a tautomer of pyrrole that has the double bonds at positions 2 and 4. It is a pyrrole and a secondary amine. It is a tautomer of a 2H-pyrrole and a 3H-pyrrole., This molecule is a natural product found in Coffea arabica, Nicotiana tabacum, and other organisms with data available.",CHEMBL16225,,
+[C][=C][C][=Branch2][Ring1][=Branch2][=C][Branch1][P][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][F][C][=Branch1][C][=O][O][O],c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O,-9.4,HUPFGZXOMWLGNK-UHFFFAOYSA-N,3059.0,"This molecule is a salicylic acid derivative that is used in the therapy of chronic arthritis and mild to moderate acute pain. This molecule has been linked mild, transient elevations in serum aminotransferase levels during therapy as well as to rare instances of idiosyncratic drug induced liver disease.",CHEMBL898,,
+[C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C],CC1CCC(CC1)C,2.11,QRMPKOFEUHIBNM-UHFFFAOYSA-N,11523.0,This molecule is a cycloalkane that is cyclohexane substituted by a methyl group at positions 1 and 4. It has a role as a human metabolite and a plant metabolite. It derives from a hydride of a cyclohexane.,,CC1CCC(C)CC1,
+[C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O],C1CCC(CC1)O,-5.46,HPXRVTGHNJAIIH-UHFFFAOYSA-N,7966.0,"This molecule appears as a colorless liquid with a camphor-like odor. Soluble in most organic liquids. Flash point 154 °F. May be toxic by inhalation or skin exposure. Vapors are narcotic in high concentrations. Irritates skin, eyes and mucus membranes. Used in making soap, lacquers, and plastics., This molecule is an alcohol that consists of cyclohexane bearing a single hydroxy substituent. The parent of the class of cyclohexanols. It has a role as a solvent. It is a secondary alcohol and a member of cyclohexanols., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Punica granatum, Mangifera indica, and Gossypium hirsutum with data available., Monohydroxy derivatives of cyclohexanes that contain the general formula R-C6H11O. They have a camphorlike odor and are used in making soaps, insecticides, germicides, dry cleaning, and plasticizers.",CHEMBL32010,,
+[C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][=C][Ring1][O][C][=C][C][=C][Ring1][=Branch1],CN(C)CCC=C1c2ccccc2CCc3c1cccc3,-7.43,KRMDCWKBEZIMAB-UHFFFAOYSA-N,2160.0,This molecule is a tricyclic antidepressant that is widely used in the therapy of depression. This molecule can cause mild and transient serum enzyme elevations and is rare cause of clinically apparent acute cholestatic liver injury.,CHEMBL629,,
+[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][F],c1cc(ccc1O)F,-6.19,RHMPLDJJXGPMEX-UHFFFAOYSA-N,9732.0,This molecule is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes.,CHEMBL56226,,
+[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Cl],c1ccc(c(c1)N)Cl,-4.91,AKCRQHGQIJBRMN-UHFFFAOYSA-N,7240.0,"This molecule is a clear amber liquid with an amine odor. Occurs in both alpha and beta forms. (NTP, 1992)",CHEMBL389885,,
+[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C],Cc1ccc(c(c1)C)C,-0.86,GWHJZXXIDMPWGX-UHFFFAOYSA-N,7247.0,"This molecule appears as a liquid. Flash point near 130 °F. Less dense than water and insoluble in water. Vapors irritate eyes, throat, and nose. Used in dyes and pharmaceuticals., This molecule is a trimethylbenzene carrying methyl groups at positions 1, 2 and 4. It has a role as a neurotoxin., This molecule is a natural product found in Carica papaya, Camellia sinensis, and Artemisia herba-alba with data available., This molecule is a colorless liquid with chemical formula C9H12. It is a flammable aromatic hydrocarbon with a strong odor. It occurs naturally in coal tar and petroleum (about 3%). It is nearly insoluble in water, but well-soluble in ethanol, diethyl ether, and benzene.",CHEMBL1797280,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],CCc1ccccc1C,-0.85,HYFLWBNQFMXCPA-UHFFFAOYSA-N,11903.0,"This molecule is a member of the class of toluenes carrying an ethyl group at the ortho-position., This molecule is a natural product found in Gossypium hirsutum, Carica papaya, and other organisms with data available.",CHEMBL364233,,
+[C][C@@H1][C][C][C@H1][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][=Branch1][C][=C][C],C[C@@H]1CC[C@H](CC1=O)C(=C)C,-3.75,AZOCECCLWFDTAP-RKDXNWHRSA-N,22227.0,"This molecule is a dihydrocarvone in (R,R) configuration. It is an enantiomer of a (-)-dihydrocarvone.",CHEMBL2268553,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1],c1ccc(cc1)c2ccccc2,-2.7,ZUOUZKKEUPVFJK-UHFFFAOYSA-N,7095.0,This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 180 °F. Insoluble in water. Vapors are heavier than air. Used to manufacture other chemicals and as a fungicide.,CHEMBL14092,,
+[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O],Cc1cccc(c1C)O,-6.16,QWBBPBRQALCEIZ-UHFFFAOYSA-N,10687.0,"This molecule appears as colorless crystalline solid or brown chunky solid. Taste threshold concentration 0.03 mg/L. Odor threshold concentration 0.5 mg/L. (NTP, 1992)",CHEMBL1490403,,284103.0
+[C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],-7.19,RLBIQVVOMOPOHC-UHFFFAOYSA-N,4130.0,"This molecule is an insecticide that does not occur naturally in the environment. Pure methyl parathion exists as white crystals. Impure methyl parathion is a brownish liquid that smells like rotten eggs.This molecule is used to kill insects on farm crops, especially cotton. The EPA now restricts how methyl parathion can be used and applied; only trained people are allowed to spray it. This molecule can no longer be used on food crops commonly consumed by children.",CHEMBL346516,,94874.0
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],-6.74,LCCNCVORNKJIRZ-UHFFFAOYSA-N,991.0,"This molecule is a yellow-to-brown liquid with an odor of garlic. It is often dissolved in a hydrocarbon solvent before use. Parathion itself is not volatile. It is almost insoluble in water, slightly soluble in petroleum oils, and miscible with many organic solvents.",CHEMBL261919,,
+[C][C][N][Branch1][Ring1][C][C][C][=C][Branch2][Ring1][=Branch2][C][=C][Branch1][=N][C][=Branch1][=Branch2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][Branch1][C][F][Branch1][C][F][F][N+1][=Branch1][C][=O][O-1],CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],-5.66,OFDYMSKSGFSLLM-UHFFFAOYSA-N,34468.0,This molecule is a C-nitro compound.,CHEMBL1223066,,
+[C][S][C],CSC,-1.61,QMMFVYPAHWMCMS-UHFFFAOYSA-N,1068.0,This molecule appears as a clear colorless to straw colored liquid with a disagreeable odor. Flash point less than 0 °F. Less dense than water and slightly soluble in water. Vapors are heavier than air.,CHEMBL15580,,
+[C][C@@H1][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O,-10.78,DKYWVDODHFEZIM-NSHDSACASA-N,667550.0,"This molecule is a monocarboxylic acid that is (S)-hydratropic acid substituted at position 3 on the phenyl ring by a benzoyl group. A cyclooxygenase inhibitor, it is used to relieve short-term pain, such as muscular pain, dental pain and dysmenorrhoea. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a monocarboxylic acid and a member of benzophenones. It is functionally related to a (S)-hydratropic acid.",CHEMBL75435,,
+[C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O],C1CCC(C1)O,-5.49,XCIXKGXIYUWCLL-UHFFFAOYSA-N,7298.0,"This molecule appears as a colorless viscous liquid with a pleasant odor. Slightly less dense than water. Vapors heavier than air. Used to make perfumes and pharmaceuticals., This molecule is the simplest member of the class of cyclopentanols bearing a single hydroxy substituent. The parent of the class of cyclopentanols., This molecule is a natural product found in Basella alba and Opuntia ficus-indica with data available.",CHEMBL288998,,
+[C][C][C][C][C][=Branch1][C][=O][O][C],CCCCC(=O)OC,-2.56,HNBDRPTVWVGKBR-UHFFFAOYSA-N,12206.0,"This molecule is a clear colorless to yellowish oily liquid. (NTP, 1992), This molecule is a natural product found in Annona muricata, Actinidia chinensis, and other organisms with data available.",,CCCCC(=O)OC,
+[C][C][C][C][=Branch1][C][=C][C],CCCC(=C)C,1.47,WWUVJRULCWHUSA-UHFFFAOYSA-N,12986.0,This molecule is a colorless liquid. Flash point -15 °F. Floats on water. Irritating vapor.,,C=C(C)CCC,
+[C][C@@H1][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O],C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O,-8.42,SYTBZMRGLBWNTM-JTQLQIEISA-N,72099.0,This molecule is a flurbiprofen. It is an enantiomer of a (R)-flurbiprofen.,CHEMBL435298,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][S][=Branch1][C][=O][=Branch1][C][=O][C][N+1][=Branch1][C][=O][O-1],CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-],-7.98,UMKANAFDOQQUKE-UHFFFAOYSA-N,20848.0,"This molecule is a light yellow to orange solid with a mild odor. Sinks in water. (USCG, 1999)",CHEMBL1256763,,
+[C][=C][Cl],C=CCl,-0.59,BZHJMEDXRYGGRV-UHFFFAOYSA-N,6338.0,"This molecule is a colorless gas. It burns easily and it is not stable at high temperatures. It has a mild, sweet odor. It is a manufactured substance that does not occur naturally. It can be formed when other substances such as trichloroethane, trichloroethylene, and tetrachloroethylene are broken down. This molecule is used to make polyvinyl chloride (PVC). PVC is used to make a variety of plastic products, including pipes, wire and cable coatings, and packaging materials. This molecule is also known as chloroethene, chloroethylene, and ethylene monochloride.",CHEMBL2311071,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C],Cc1ccc(cc1)C(=O)N(C)C,-9.76,ULKWBVNMJZUEBD-UHFFFAOYSA-N,,,,Cc1ccc(C(=O)N(C)C)cc1,
+[C][C][C][C][=Branch1][C][=O][C][C][C],CCCC(=O)CCC,-2.92,HCFAJYNVAYBARA-UHFFFAOYSA-N,31246.0,"This molecule appears as a colorless liquid with a pleasant odor. Insoluble in water and less dense than water. Flash point 120 °F. Toxic by inhalation. A skin irritant. Used to make flavorings and as a solvent., This molecule is a dialkyl ketone that is heptane in which the two methylene protons at position 4 have been replaced by an oxo group. It has a role as a biomarker, a human xenobiotic metabolite, a human urinary metabolite and a rat metabolite. It derives from a hydride of a heptane., This molecule is a natural product found in Aspalathus linearis, Mangifera indica, and other organisms with data available.",,CCCC(=O)CCC,
+[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],COC(=O)c1ccccc1,-3.92,QPJVMBTYPHYUOC-UHFFFAOYSA-N,7150.0,"This molecule appears as a crystalline solid or a solid dissolved in a liquid. Denser than water. Contact may slightly irritate skin, eyes and mucous membranes. May be slightly toxic by ingestion. Used to make other chemicals.",CHEMBL16435,,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=O],Cc1ccc(cc1)C=O,-4.27,FXLOVSHXALFLKQ-UHFFFAOYSA-N,7725.0,"This molecule is a tolualdehyde compound with the methyl substituent at the 4-position. It has a role as a plant metabolite., This molecule is a natural product found in Cichorium endivia, Artemisia minor, and other organisms with data available.",CHEMBL190927,,
+[C][C][C][C][=Branch1][C][=O][O][C][C][C],CCCC(=O)OCCC,-2.28,HUAZGNHGCJGYNP-UHFFFAOYSA-N,7770.0,"This molecule is a butyrate ester resulting from the formal condensation of the hydroxy group of propanol with the carboxy group of butyric acid. It has a role as a human metabolite, a plant metabolite and an insect attractant. It is functionally related to a propan-1-ol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Tagetes minuta, Malus pumila, and other organisms with data available.",,CCCOC(=O)CCC,
+[C][C][N][C][C][N][Ring1][=Branch1],C1CNCCN1,-7.4,GLUUGHFHXGJENI-UHFFFAOYSA-N,4837.0,This molecule appears as a colorless liquid. Slightly soluble in water and less dense than water. Hence floats on water. Irritates skin and eyes. Toxic by skin absorption and ingestion. Used to make other chemicals.,CHEMBL1412,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C@@H1][Branch1][Ring1][C][Cl][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O],CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O,-5.74,MUMQYXACQUZOFP-LBPRGKRZSA-N,25146.0,"This molecule is a white crystalline solid, also reported as a colorless oil, colorless. Used as an insecticide and acaricide (kills beetles, ticks, mites, etc.). (EPA, 1998)",CHEMBL1901826,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,
+[C][C][O][C][C][O],CCOCCO,-6.69,ZNQVEEAIQZEUHB-UHFFFAOYSA-N,8076.0,"This molecule appears as a clear colorless liquid. Flash point of 120 °F. Less dense than water. Its vapors are heavier than air., This molecule is a hydroxyether that is the ethyl ether derivative of ethylene glycol. It has a role as a protic solvent and a teratogenic agent. It is a primary alcohol and a glycol ether. It is functionally related to an ethylene glycol., This molecule is a natural product found in Solanum lycopersicum and Nicotiana tabacum with data available., This molecule is a diluent in colour additive mixtures for marking food. This molecule, also known by the trademark Cellosolve or ethyl cellosolve, is a solvent used widely in commercial and industrial applications. It is a clear, colorless, nearly odorless liquid that is miscible with water, ethanol, diethyl ether, acetone, and ethyl acetate. As with other glycol ethers, 2-ethoxyethanol has the useful property of being able to dissolve chemically diverse compounds. It will dissolve oils, resins, grease, waxes, nitrocellulose, and lacquers. This is an ideal property as a multi-purpose cleaner and therefore 2-ethoxyethanol is used in products such as varnish removers and degreasing solutions. This molecule belongs to the family of Primary Alcohols. These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl).",CHEMBL119596,,
+[C][C][C][Branch1][C][C][C][C],CCC(C)CC,2.51,PFEOZHBOMNWTJB-UHFFFAOYSA-N,7282.0,"This molecule is an alkane that is pentane which is substituted by a methyl group at position 3. It is used as a solvent in organic synthesis, as a lubricant and as a raw material for producing carbon black. It has a role as a human metabolite, an allelochemical and a non-polar solvent. It is an alkane and a volatile organic compound., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL357767,,
+[C][C][=C][N][=C][C][=N][Ring1][=Branch1],Cc1cnccn1,-5.51,CAWHJQAVHZEVTJ-UHFFFAOYSA-N,7976.0,"This molecule is a member of the class of pyrazines that is pyrazine in which one of the hydrogens is replaced by a methyl group. It is a flavouring agent found in coffee, peanuts and red peppers. It has a role as a flavouring agent, a plant metabolite and a Maillard reaction product., This molecule is a natural product found in Coffea, Coffea arabica, and other organisms with data available.",CHEMBL479791,,
+[C][C][C][N+1][=Branch1][C][=O][O-1],CCC[N+](=O)[O-],-3.34,JSZOAYXJRCEYSX-UHFFFAOYSA-N,7903.0,"This molecule appears as a colorless oily flammable liquid. Density about the same as water. Vapors much heavier than air. Vapors may irritate skin, eyes and mucous membranes. Toxic oxides of nitrogen are released during combustion. Used as a propellant and as a solvent.",CHEMBL1449933,,
+[C][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C],Cc1cc(cc(c1)C)C,-0.9,AUHZEENZYGFFBQ-UHFFFAOYSA-N,7947.0,"This molecule appears as a colorless liquid with a peculiar odor. Insoluble in water and less dense than water. Flash point near 123 °F. May be toxic by ingestion and inhalation. Used to make plastics and dyes., This molecule is a trimethylbenzene carrying methyl substituents at positions 1, 3 and 5., This molecule is a natural product found in Lepidium meyenii, Ferulago nodosa, and Carica papaya with data available.",CHEMBL1797281,,
+[C][=C][Branch1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][F],c1c(c(=O)[nH]c(=O)[nH]1)F,-16.92,GHASVSINZRGABV-UHFFFAOYSA-N,3385.0,"This molecule is a white to nearly white crystalline powder; practically odorless. Used as an anti neoplastic drug, chemosterilant for insects. (EPA, 1998), This molecule is a pyrimidine analogue used as an antineoplastic agent to treat multiple solid tumors including colon, rectal, breast, gastric, pancreatic, ovarian, bladder and liver cancer. Fluorouracil is associated with a low rate of transient serum aminotransferase elevations during therapy and has been implicated in rare cases of clinically apparent acute liver injury., This molecule is a nucleobase analogue that is uracil in which the hydrogen at position 5 is replaced by fluorine. It is an antineoplastic agent which acts as an antimetabolite - following conversion to the active deoxynucleotide, it inhibits DNA synthesis (by blocking the conversion of deoxyuridylic acid to thymidylic acid by the cellular enzyme thymidylate synthetase) and so slows tumour growth. It has a role as a xenobiotic, an environmental contaminant, a radiosensitizing agent, an antineoplastic agent, an immunosuppressive agent and an antimetabolite. It is a nucleobase analogue and an organofluorine compound. It is functionally related to a uracil., This molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid., This molecule is a Nucleoside Metabolic Inhibitor. The mechanism of action of fluorouracil is as a Nucleic Acid Synthesis Inhibitor., This molecule is an antimetabolite fluoropyrimidine analog of the nucleoside pyrimidine with antineoplastic activity. This molecule and its metabolites possess a number of different mechanisms of action. In vivo, fluoruracil is converted to the active metabolite 5-fluoroxyuridine monophosphate (F-UMP); replacing uracil, F-UMP incorporates into RNA and inhibits RNA processing, thereby inhibiting cell growth. Another active metabolite, 5-5-fluoro-2'-deoxyuridine-5'-O-monophosphate (F-dUMP), inhibits thymidylate synthase, resulting in the depletion of thymidine triphosphate (TTP), one of the four nucleotide triphosphates used in the in vivo synthesis of DNA. Other fluorouracil metabolites incorporate into both RNA and DNA; incorporation into RNA results in major effects on both RNA processing and functions., This molecule is a natural product found in Alpinia blepharocalyx, Alpinia roxburghii, and other organisms with data available., This molecule is an antineoplastic antimetabolite. It interferes with DNA synthesis by blocking the thymidylate synthetase conversion of deoxyuridylic acid to thymidylic acid.",CHEMBL185,,
+[C][C][O],CCO,-5.0,LFQSCWFLJHTTHZ-UHFFFAOYSA-N,702.0,"Ethanol with a small amount of an adulterant added so as to be unfit for use as a beverage., This molecule appears as a clear colorless liquid with a characteristic vinous odor and pungent taste. Flash point 55 °F. Density 6.5 lb / gal. Vapors are heavier than air., This molecule is a primary alcohol that is ethane in which one of the hydrogens is substituted by a hydroxy group. It has a role as an antiseptic drug, a polar solvent, a neurotoxin, a central nervous system depressant, a teratogenic agent, a NMDA receptor antagonist, a protein kinase C agonist, a disinfectant, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a primary alcohol, an alkyl alcohol, a volatile organic compound and a member of ethanols. It is a conjugate acid of an ethoxide., A clear, colorless liquid rapidly absorbed from the gastrointestinal tract and distributed throughout the body. It has bactericidal activity and is used often as a topical disinfectant. It is widely used as a solvent and preservative in pharmaceutical preparations as well as serving as the primary ingredient in alcoholic beverages., This molecule is a volatile liquid prepared by fermentation of certain carbohydrates. This molecule acts as a central nervous system (CNS) depressant, a diuretic, and a disinfectant. Although the exact mechanism of CNS depression is unknown, alcohol may act by inhibiting the opening of calcium channels, mediated by the binding of the inhibitory neurotransmitter gamma-amino butyric acid (GABA) to GABA-A receptors, or through inhibitory actions at N-methyl-D-aspartate (NMDA)-type glutamate receptors. This molecule inhibits the production of antidiuretic hormone, thereby producing diuresis that may lead to dehydration. This agent kills organisms by denaturing their proteins., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Cinnamomum sieboldii, Thymus longicaulis, and other organisms with data available., This molecule is a clear, colorless liquid rapidly absorbed from the gastrointestinal tract and distributed throughout the body. It has bactericidal activity and is used often as a topical disinfectant. It is widely used as a solvent and preservative in pharmaceutical preparations as well as serving as the primary ingredient in alcoholic beverages. Indeed, ethanol has widespread use as a solvent of substances intended for human contact or consumption, including scents, flavorings, colorings, and medicines. This molecule has a depressive effect on the central nervous system and because of its psychoactive effects, it is considered a drug. This molecule has a complex mode of action and affects multiple systems in the brain, most notably it acts as an agonist to the GABA receptors. Death from ethanol consumption is possible when blood alcohol level reaches 0.4%. A blood level of 0.5% or more is commonly fatal. Levels of even less than 0.1% can cause intoxication, with unconsciousness often occurring at 0.3-0.4 %. This molecule is metabolized by the body as an energy-providing carbohydrate nutrient, as it metabolizes into acetyl CoA, an intermediate common with glucose metabolism, that can be used for energy in the citric acid cycle or for biosynthesis. This molecule within the human body is converted into acetaldehyde by alcohol dehydrogenase and then into acetic acid by acetaldehyde dehydrogenase. The product of the first step of this breakdown, acetaldehyde, is more toxic than ethanol. Acetaldehyde is linked to most of the clinical effects of alcohol. It has been shown to increase the risk of developing cirrhosis of the liver,[77] multiple forms of cancer, and alcoholism. Industrially, ethanol is produced both as a petrochemical, through the hydration of ethylene, and biologically, by fermenting sugars with yeast. Small amounts of ethanol are endogenously produced by gut microflora through anaerobic fermentation. However most ethanol detected in biofluids and tissues likely comes from consumption of alcoholic beverages. Absolute ethanol or anhydrous alcohol generally refers to purified ethanol, containing no more than one percent water. Absolute alcohol is not intended for human consumption. It often contains trace amounts of toxic benzene (used to remove water by azeotropic distillation). Consumption of this form of ethanol can be fatal over a short time period. Generally absolute or pure ethanol is used as a solvent for lab and industrial settings where water will disrupt a desired reaction. Pure ethanol is classed as 200 proof in the USA and Canada, equivalent to 175 degrees proof in the UK system.",CHEMBL545,,
+[C][C][=C][C][=C][Branch1][O][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C],Cc1ccc(c2c1cccc2)C,-2.82,APQSQLNWAIULLK-UHFFFAOYSA-N,11304.0,This molecule is a dimethylnaphthalene carrying methyl groups at positions 1 and 4.,CHEMBL362076,,
+[C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][O][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=C][Ring1][=Branch1][O][Ring1][#C][Cl][Cl],c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl,-3.37,HGUFODBRKLSHSI-UHFFFAOYSA-N,15625.0,"This molecule appears as white crystals or tan crystalline powder. (NTP, 1992)",CHEMBL30327,,14806.0
+[C][=C][C][=Branch1][=N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][#N][Cl],c1cc(c(c(c1)Cl)C#N)Cl,-4.71,YOYAIZYFCNQIRF-UHFFFAOYSA-N,3031.0,"This molecule is a white solid dissolved or suspended in a water-emulsifiable liquid carrier. The primary hazard is the threat to the environment. Immediate steps should be taken to limit spread to the environment. Can easily penetrate the soil and contaminate groundwater and nearby streams. Can cause illness by inhalation, skin absorption and/or ingestion. Used as a herbicide.",CHEMBL3039332,,
+[C][C][O][C][=O],CCOC=O,-2.56,WBJINCZRORDGAQ-UHFFFAOYSA-N,8025.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Flash point -4 °F. Less dense than water. Vapors heavier than air., This molecule is a formate ester resulting from the formal condensation of formic acid with ethanol. It has a role as a fumigant and a plant metabolite. It is a formate ester and an ethyl ester., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Coffea arabica, Zingiber mioga, and other organisms with data available.",CHEMBL44215,,
+[C][=C][Branch1][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl],c1c(c(cc(c1Cl)Cl)Cl)Cl,-1.34,JHBKHLUZVFWLAG-UHFFFAOYSA-N,7270.0,"This molecule appears as odorless white flakes or chunky solid. (NTP, 1992)",CHEMBL45428,,
+[C][C][O][C][Branch1][Ring2][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1],CCOC(OCC)Oc1ccccc1,-5.23,QTURWMMVIIBRRP-UHFFFAOYSA-N,,,,CCOC(OCC)Oc1ccccc1,
+[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][N+1][=Branch1][C][=O][O-1],c1cc(cc(c1)O)[N+](=O)[O-],-9.62,RTZZCYNQPHTPPL-UHFFFAOYSA-N,11137.0,"This molecule is a colorless to pale yellow crystalline solid. Sinks in and mixes with water. (USCG, 1999)",CHEMBL13888,,
+[C][C][C][C][C][C][C][C][O],CCCCCCCCO,-4.09,KBPLFHHGFOOTCA-UHFFFAOYSA-N,957.0,"This molecule appears as a clear colorless liquid with a penetrating aromatic odor. Insoluble in water and floats on water. Vapors heavier than air. Vapors may irritate the eyes, nose, and respiratory system., This molecule is an octanol carrying the hydroxy group at position 1. It has a role as a plant metabolite. It is an octanol and a primary alcohol., This molecule has been used in trials studying the treatment of Essential Tremor., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Eupatorium cannabinum, Vitis rotundifolia, and other organisms with data available.",CHEMBL26215,,
+[C][C][C][=C],CCC=C,1.38,VXNZUUAINFGPBY-UHFFFAOYSA-N,7844.0,"This molecule is a colorless gas. (NTP, 1992)",CHEMBL117210,,
+[C][Branch1][C][Cl][Branch1][C][Cl][Branch1][C][Cl][Cl],C(Cl)(Cl)(Cl)Cl,0.08,VZGDMQKNWNREIO-UHFFFAOYSA-N,5943.0,"This molecule is a manufactured chemical that does not occur naturally. It is a clear liquid with a sweet smell that can be detected at low levels. It is also called carbon chloride, methane tetrachloride, perchloromethane, tetrachloroethane, or benziform. This molecule is most often found in the air as a colorless gas. It is not flammable and does not dissolve in water very easily. It was used in the production of refrigeration fluid and propellants for aerosol cans, as a pesticide, as a cleaning fluid and degreasing agent, in fire extinguishers, and in spot removers. Because of its harmful effects, these uses are now banned and it is only used in some industrial applications.",CHEMBL44814,,22403.0
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][O],c1ccc(cc1)CCO,-6.79,WRMNZCZEMHIOCP-UHFFFAOYSA-N,6054.0,"This molecule is a primary alcohol that is ethanol substituted by a phenyl group at position 2. It has a role as a fragrance, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Aspergillus metabolite and a plant growth retardant. It is a primary alcohol and a member of benzenes., This molecule is used also as an aromatic essence and preservative in pharmaceutics and perfumery., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Lonicera japonica, and other organisms with data available.",CHEMBL448500,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1],CN(C)C(=O)Nc1ccccc1,-9.13,XXOYNJXVWVNOOJ-UHFFFAOYSA-N,7560.0,"This molecule is a member of the class of 3-(3,4-substituted-phenyl)-1,1-dimethylureas that is urea in which one of the nitrogens is substituted by a phenyl group while the other is substituted by two methyl groups. It is a herbicide used for the control of weeds in beetroot as well as various vegetable and ornamental crops. It has a role as an agrochemical, an environmental contaminant, a herbicide, a xenobiotic and a photosystem-II inhibitor.",CHEMBL1492698,,284725.0
+[C][S][S][C],CSSC,-1.83,WQOXQRCZOLPYPM-UHFFFAOYSA-N,12232.0,This molecule appears as a colorless oily liquid with a garlic-like odor. Denser than water and slightly soluble in water. Vapors heavier than air. May irritate skin and eyes. Used to make other chemicals.,CHEMBL1347061,,
+[C][C][=C][C][C@@H1][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][=Branch1][=O][S][C][Branch1][C][Cl][Branch1][C][Cl][Cl],C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl,-9.01,LDVVMCZRFWMZSG-PHDIDXHHSA-N,,,CHEMBL388676,O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,
+[C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C],CC(=O)OCC(COC(=O)C)OC(=O)C,-8.84,URAYPUMNDPQOKB-UHFFFAOYSA-N,5541.0,"This molecule is a triglyceride obtained by acetylation of the three hydroxy groups of glycerol. It has fungistatic properties (based on release of acetic acid) and has been used in the topical treatment of minor dermatophyte infections. It has a role as a plant metabolite, a solvent, a fuel additive, an adjuvant, a food additive carrier, a food emulsifier, a food humectant and an antifungal drug. It is functionally related to an acetic acid.",CHEMBL1489254,,
+[C][O][C],COC,-1.91,LCGLNKUTAGEVQW-UHFFFAOYSA-N,8254.0,"This molecule is a colorless gas with a faint ethereal odor. It is shipped as a liquefied gas under its vapor pressure. Contact with the liquid can cause frostbite. It is easily ignited. Its vapors are heavier than air. Any leak can be either liquid or vapor. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or intense heat the containers may rupture violently and rocket., This molecule is an ether in which the oxygen atom is connected to two methyl groups., This molecule is a colorless volatile poisonous liquid compound used as a solvent, fuel, aerosol, propellant and refrigerant. (NCI)",CHEMBL119178,,
+[C][C][C][C][C][C],CCCCCC,2.48,VLKZOEOYAKHREP-UHFFFAOYSA-N,8058.0,"This molecule is a chemical made from crude oil. Pure This molecule is a colorless liquid with a slightly disagreeable odor. It is highly flammable, and its vapors can be explosive. PureThis molecule is used in laboratories. Most of theThis molecule used in industry is mixed with similar chemicals called solvents. The major use for solvents containing This molecule is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain This molecule. Several consumer products containThis molecule, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. ., This molecule is a clear colorless liquids with a petroleum-like odor. Flash points -9 °F. Less dense than water and insoluble in water. Vapors heavier than air. Used as a solvent, paint thinner, and chemical reaction medium., This molecule is an unbranched alkane containing six carbon atoms. It has a role as a non-polar solvent and a neurotoxin. It is an alkane and a volatile organic compound., This molecule is used to extract edible oils from seeds and vegetables, as a special-use solvent, and as a cleaning agent. Acute (short-term) inhalation exposure of humans to high levels of hexane causes mild central nervous system (CNS) effects, including dizziness, giddiness, slight nausea, and headache. Chronic (long- term) exposure to hexane in air is associated with polyneuropathy in humans, with numbness in the extremities, muscular weakness, blurred vision, headache, and fatigue observed. Neurotoxic effects have also been exhibited in rats. No information is available on the carcinogenic effects of hexane in humans or animals. EPA has classified hexane as a Group D, not classifiable as to human carcinogenicity., This molecule is a natural product found in Perilla frutescens var. frutescens, Aglaia odoratissima, and other organisms with data available., This molecule is found in citrus. This molecule is an extraction solvent used in food production Present in volatile fractions of various plant species e.g. apples, orange juice, guava fruit, roasted filberts, porcini (Boletus edulis), shiitake (Lentinus edodes), heated sweet potato and sage. Also present in scallops. This molecule has been shown to exhibit hepatoprotective, antibiotic, anti-nociceptive, anti-inflammatory and anti-microbial functions (A7812, A7813, A7814, A7815, A7816). This molecule belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.",CHEMBL15939,,
+[C][Branch1][Ring1][C][Br][Br],C(CBr)Br,-2.33,PAAZPARNPHGIKF-UHFFFAOYSA-N,7839.0,"This molecule is a manufactured chemical. It also occurs naturally in small amounts in the ocean where it is formed, probably by algae and kelp. It is a colorless liquid with a mild, sweet odor. Other names for 1,2-dibromoethane are ethylene dibromide, EDB, and glycol bromide. Trade names include Bromofume and Dowfume. This molecule has been used as a pesticide in soil, and on citrus, vegetable, and grain crops. Most of these uses have been stopped by the Environmental Protection Agency (EPA) since 1984. Another major use was as an additive in leaded gasoline; however, since leaded gasoline is now banned, it is no longer used for this purpose. Uses today include treatment of logs for termites and beetles, control of moths in beehives, and as a preparation for dyes and waxes.",CHEMBL452370,,180917.0
+[C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][Branch1][C][Cl][Cl],C(C(Cl)(Cl)Cl)(Cl)Cl,-1.23,BNIXVQGCZULYKV-UHFFFAOYSA-N,6419.0,This molecule appears as a colorless liquid with a chloroform-like odor. Insoluble in water and denser than water. Toxic by inhalation and ingestion. May irritate skin and eyes. Used as a solvent.,CHEMBL350040,,
+[C][=C][Branch1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F],c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F,-15.46,LMNPKIOZMGYQIU-UHFFFAOYSA-N,,,CHEMBL405942,,
+[C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][N][C],Cc1cccc(c1N)C,-5.21,UFFBMTHBGFGIHF-UHFFFAOYSA-N,6896.0,"This molecule appears as a liquid. Toxic by ingestion, inhalation and skin absorption. Slightly soluble in water. Used in pharmaceuticals, as dye intermediates and organic syntheses., These molecules is a primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic). It has a role as a carcinogenic agent and a drug metabolite. It is a primary arylamine and a dimethylaniline., This molecule is a metabolite of lidocaine. Lidocaine, Xylocaine, or lignocaine is a common local anesthetic and antiarrhythmic drug. Lidocaine is used topically to relieve itching, burning and pain from skin inflammations, injected as a dental anesthetic or as a local anesthetic for minor surgery.",CHEMBL1340793,,
+[C][C][C][O][C][=Branch1][C][=O][C],CCCOC(=O)C,-2.79,YKYONYBAUNKHLG-UHFFFAOYSA-N,7997.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 58 °F. Less dense than water, Vapors are heavier than air., This molecule is an acetate ester obtained by the formal condensation of acetic acid with propanol. It has a role as a fragrance and a plant metabolite. It is functionally related to a propan-1-ol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Zingiber mioga, Saussurea involucrata, and other organisms with data available.",CHEMBL44857,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=N][Ring1][#Branch1],c1ccc2c(c1)cccn2,-5.72,SMWDFEZZVXVKRB-UHFFFAOYSA-N,7047.0,"This molecule appears as a colorless liquid with a peculiar odor. Slightly denser than water. Contact may irritate to skin, eyes, and mucous membranes. May be toxic by ingestion. Used to make other chemicals.",CHEMBL14474,,
+[C][C][S],CCS,-1.14,DNJIEGIFACGWOD-UHFFFAOYSA-N,6343.0,"This molecule appears as a clear colorless low-boiling liquid (boiling point 97 °F) with an overpowering, garlic-like/skunk-like odor. Flash point -55 °F. Less dense than water and very slightly soluble in water. Vapors are heavier than air. Vapors may irritate nose and throat. May be toxic if swallowed, by inhalation or by contact. Added to natural gas as an odorant. Used as a stabilizer for adhesives.",,CCS,
+[C][C][S][S][C][C],CCSSCC,-1.64,CETBSQOFQKLHHZ-UHFFFAOYSA-N,8077.0,This molecule is an organic disulfide.,,CCSSCC,
+[C][C][=C][S][C][=Ring1][Branch1],c1ccsc1,-1.4,YTPLMLYBLZKORZ-UHFFFAOYSA-N,8030.0,"This molecule appears as a colorless liquid with an unpleasant odor. Insoluble in water and slightly denser than water. Flash point 30 °F. Vapors heavier than air. Irritates the skin, eyes, and mucous membranes. Used to make pharmaceuticals and dyes.",CHEMBL278958,,
+[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1],CCc1cccc2c1cccc2,-2.4,ZMXIYERNXPIYFR-UHFFFAOYSA-N,,,CHEMBL317740,,
+[C][C][C][C][=Branch1][C][=O][C],CCCC(=O)C,-3.52,XNLICIUVMPYHGG-UHFFFAOYSA-N,7895.0,"This molecule appears as a clear colorless liquid with the odor of fingernail polish. Flash point 45 °F. Less dense than water and soluble in water. Hence floats on water. Density 0.809 g / cm3. Vapors heavier than air., This molecule is a pentanone carrying an oxo substituent at position 2. It has a role as a plant metabolite. It is a methyl ketone and a pentanone., This molecule is a natural product found in Vitis rotundifolia, Aloe africana, and other organisms with data available.",CHEMBL45345,,
+[C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl],c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl,-4.61,BQFCCUSDZLKBJG-UHFFFAOYSA-N,39253.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1cc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c1Cl,
+[C][C][C][N@@][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F][N+1][=Branch1][C][=O][O-1],CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-2.45,ITVQAKZNYJEWKS-UHFFFAOYSA-N,33500.0,This molecule is a C-nitro compound.,CHEMBL1256764,,
+[C][C][=Branch1][C][=O][O],CC(=O)O,-6.69,QTBSBXVTEAMEQO-UHFFFAOYSA-N,176.0,"This molecule is a simple monocarboxylic acid containing two carbons. It has a role as a protic solvent, a food acidity regulator, an antimicrobial food preservative and a Daphnia magna metabolite. It is a conjugate acid of an acetate.",CHEMBL539,,
+[C][C][=O],CC=O,-3.5,IKHGUXGNUITLKF-UHFFFAOYSA-N,177.0,"This molecule appears as a clear colorless liquid with a pungent choking odor. Flash point -36 °F. Boiling point 69 °F. Density 6.5 lb / gal. Vapors are heaver than air and irritate the mucous membranes and especially the eyes. Used to make other chemicals., This molecule is the aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. It has a role as a human metabolite, an EC 3.5.1.4 (amidase) inhibitor, a carcinogenic agent, a mutagen, a teratogenic agent, an oxidising agent, an electron acceptor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite., This molecule is mainly used as an intermediate in the synthesis of other chemicals. It is ubiquitous in the environment and may be formed in the body from the breakdown of ethanol. Acute (short-term) exposure to acetaldehyde results in effects including irritation of the eyes, skin, and respiratory tract. Symptoms of chronic (long-term) intoxication of acetaldehyde resemble those of alcoholism. This molecule is considered a probable human carcinogen (Group B2) based on inadequate human cancer studies and animal studies that have shown nasal tumors in rats and laryngeal tumors in hamsters., This molecule is a widespread, naturally occurring, colorless and flammable liquid with a suffocating smell. This molecule is found in various plants, ripe fruits, vegetables, cigarette smoke, gasoline and diesel exhaust. This substance is widely used in the manufacture of acetic acid, perfumes, dyes and drugs, as a flavoring agent and as an intermediate in the metabolism of alcohol. Acute exposure to its vapors results in irritation of the eyes, skin, and respiratory tract. This molecule is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Psidium guajava, and other organisms with data available., This molecule is a colorless, flammable liquid used in the manufacture of acetic acid, perfumes, and flavors. In the chemical industry, acetaldehyde is used as an intermediate in the production of acetic acid, certain esters, and a number of other chemicals. it is also an air pollutant resulting from combustion, such as automotive exhaust and tobacco smoke. It is also an intermediate in the metabolism of alcohol. It has a general narcotic action and also causes irritation of mucous membranes. Large doses may cause death from respiratory paralysis. Small amounts of acetaldehyde are produced naturally through gut microbial fermentation. This molecule is produced through the action of alcohol dehydrogenase on ethanol and is somewhate more toxic than ethanol. This molecule is linked to most of the negative clinical effects of alcohol. It has been shown to increase the risk of developing cirrhosis of the liver, multiple forms of cancer, and alcoholism.",CHEMBL170365,,
+[C][=C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N],c1cc(cc(c1)[N+](=O)[O-])N,-8.84,XJCVRTZCHMZPBD-UHFFFAOYSA-N,7423.0,"This molecule appears as yellow needles or yellow powder. (NTP, 1992)",CHEMBL14068,,
+[C][C][C][C][C][#C],CCCCC#C,0.29,CGHIBGNXEGJPQZ-UHFFFAOYSA-N,12732.0,"This molecule is a terminal acetylenic compound that is hexane carrying a triple bond at position 1. It is a terminal acetylenic compound, an alkyne and a volatile organic compound.",,C#CCCCC,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N],COc1ccccc1N,-6.12,VMPITZXILSNTON-UHFFFAOYSA-N,7000.0,"This molecule appears as clear, yellowish to reddish or brown liquid with an amine (fishy) odor. (NTP, 1992), This molecule is a substituted aniline that is aniline in which the hydrogen ortho to the amino group has been replaced by a methoxy group. It is used as a chemical intermediate in the synthesis of azo pigments and dyes. It has a role as a reagent and a genotoxin. It is a monomethoxybenzene, a substituted aniline and a primary amino compound., This molecule is used in the manufacture of dyes. Workers in the dye industry may be occupationally exposed to it. Acute (short-term) exposure to o-anisidine results in skin irritation in humans. Workers exposed to o-anisidine by inhalation for 6 months developed headaches, vertigo, and effects on the blood. Animal studies have reported effects on the blood from chronic (long-term) dermal exposure to o- anisidine. No information is available on the reproductive, developmental, or carcinogenic effects of o- anisidine in humans. Animal studies have reported tumors of the urinary bladder from oral exposure to o- anisidine. EPA has not classified o-anisidine for carcinogenicity. The International Agency for Research on Cancer (IARC) has classified o-anisidine as a Group 2B, possible human carcinogen.",CHEMBL1612004,,315014.0
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],c1ccc(cc1)O,-6.6,ISWSIDIOOBJBQZ-UHFFFAOYSA-N,996.0,"This molecule is both a manufactured chemical and a natural substance. It is a colorless-to-white solid when pure. The commercial product is a liquid. This molecule has a distinct odor that is sickeningly sweet and tarry. You can taste and smell phenol at levels lower than those that are associated with harmful effects. This molecule evaporates more slowly than water, and a moderate amount can form a solution with water. This molecule can catch fire. This molecule is used primarily in the production of phenolic resins and in the manufacture of nylon and other synthetic fibers. It is also used in slimicides (chemicals that kill bacteria and fungi in slimes), as a disinfectant and antiseptic, and in medicinal preparations such as mouthwash and sore throat lozenges., This molecule is a white crystalline mass dissolved in an aqueous solution. Solution may be colorless to slightly pink in color with a distinctive phenol odor; sharp burning taste. Aqueous solution will be acidic and act as such. Toxic by ingestion, inhalation and skin absorption; strong irritant to tissues., This molecule appears as a colorless liquid when pure, otherwise pink or red. Combustible. Flash point 175 °F. Must be heated before ignition may occur easily. Vapors are heavier than air. Corrosive to skin but because of anesthetic qualities will numb rather than burn. Upon contact skin may turn white. May be lethal by skin absorption. Does not react with water. Stable in normal transportation. Reactive with various chemicals and may be corrosive to lead, aluminum and its alloys, certain plastics, and rubber. Freezing point about 105 °F. Density 8.9 lb / gal. Used to make plastics, adhesives and other chemicals., This molecule is the white crystalline solid shipped at an elevated temperature to form a semi-solid. It is very hot and may cause burns from contact and also may cause the ignition of combustible materials. It is toxic by ingestion, and inhalation of its fumes, and skin absorption. It may also be very irritating to skin and eyes. It is used to make other chemicals., This molecule appears as a solid melting at 110 °F. Colorless if pure, otherwise pink or red. Flash point 175 °F. Density 9.9 lb / gal. Vapors are heavier than air Corrosive to the skin (turning skin white) but because of its anesthetic quality numbs rather than burn. Lethal amounts can be absorbed through the skin. Used to make plastics and adhesives., This molecule is an organic hydroxy compound that consists of benzene bearing a single hydroxy substituent. The parent of the class of phenols. It has a role as a disinfectant, an antiseptic drug, a human xenobiotic metabolite and a mouse metabolite. It is a conjugate acid of a phenolate., This molecule is an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. This molecule has been used to disinfect skin and to relieve itching. This molecule is also used as an oral analgesic or anesthetic in products such as Chloraseptic to treat pharyngitis. Additionally, phenol and its related compounds are used in surgical ingrown toenail treatment, a process termed phenolization. Research indicates that parental exposure to phenol and its related compounds are positively associated with spontaneous abortion. During the second world war, phenol injections were used as a means of execution by the Nazis. This molecule is a toxic compound whose vapours are corrosive to the skin, eyes, and respiratory tract., Exposure to phenol may occur from the use of some medicinal products (including throat lozenges and ointments). Phenol is highly irritating to the skin, eyes, and mucous membranes in humans after acute (short-term) inhalation or dermal exposures. Phenol is considered to be quite toxic to humans via oral exposure. Anorexia, progressive weight loss, diarrhea, vertigo, salivation, a dark coloration of the urine, and blood and liver effects have been reported in chronically (long-term) exposed humans. Animal studies have reported reduced fetal body weights, growth retardation, and abnormal development in the offspring of animals exposed to phenol by the oral route. EPA has classified phenol as a Group D, not classifiable as to human carcinogenicity., This molecule is hydroxybenzene; Carbolic Acid. Used as a germicidal agent and as an intermediate in chemical synthesis.  Highly toxic; corrosive to the skin., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a toxic, colourless crystalline solid with a sweet tarry odor that resembles a hospital smell. It is commonly used as an antiseptic and disinfectant. It is active against a wide range of micro-organisms including some fungi and viruses, but is only slowly effective against spores. It has been used to disinfect skin and to relieve itching. Phenol is also used in the preparation of cosmetics including sunscreens, hair dyes, and skin lightening preparations. It is also used in the production of drugs (it is the starting material in the industrial production of aspirin), weedkillers, and synthetic resins. Phenol can be found in areas with high levels of motor traffic, therefore, people living in crowded urban areas are frequently exposed to traffic-derived phenol vapor. The average (mean +/- SD) phenol concentration in urine among normal individuals living in urban areas is 7.4 +/- 2.2 mg/g of creatinine. Exposure of the skin to concentrated phenol solutions causes chemical burns which may be severe; in laboratories where it is used, it is usually recommended that polyethylene glycol solution is kept available for washing off splashes. Notwithstanding the effects of concentrated solutions, it is also used in cosmetic surgery as an exfoliant, to remove layers of dead skin (Wikipedia). In some bacteria phenol can be directly synthesized from tyrosine via the enzyme tyrosine phenol-lyase [EC:4.1.99.2].",CHEMBL14060,,
+[C][C][C][#N],CCC#N,-3.84,FVSKHRXBFJPNKK-UHFFFAOYSA-N,7854.0,"This molecule appears as a colorless liquid with an ether-like odor. Density 0.683 g / cm3. Flash point 61 °F. Toxic by inhalation, skin absorption, and ingestion. Vapors are heavier than air. Used as a solvent, and to make other chemicals., This molecule is a nitrile that is acrylonitrile in which the carbon-carbon double bond has been reduced to a single bond. It has a role as a polar aprotic solvent. It is a volatile organic compound and an aliphatic nitrile., This molecule is a natural product found in Apis with data available., This molecule is a chemical compound of cyanide.",CHEMBL15871,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][#Branch1][O],c1ccc2c(c1)cccc2O,-7.67,KJCVRFUGPWSIIH-UHFFFAOYSA-N,7005.0,This molecule is a naphthol carrying a hydroxy group at position 1. It has a role as a genotoxin and a human xenobiotic metabolite.,CHEMBL122617,,72674.0
+[C][C][C][C][O][C][=Branch1][C][=O][C],CCCCOC(=O)C,-2.64,DKPFZGUDAPQIHT-UHFFFAOYSA-N,31272.0,"This molecule appears as a clear colorless liquid with a fruity odor. Flash point 72 - 88 °F. Density 7.4 lb / gal (less than water). Hence floats on water. Vapors heavier than air., This molecule is the acetate ester of butanol. It has a role as a metabolite. It is functionally related to a butan-1-ol., This molecule is a natural product found in Vitis rotundifolia, Thymus longicaulis, and other organisms with data available.",CHEMBL284391,,
+[C][C][Branch1][C][C][Branch1][#Branch2][/C][=N][\O][C][=Branch1][C][=O][N][C][S][C],CC(C)(/C=N\OC(=O)NC)SC,-9.84,QGLZXHRNAYXIBU-UITAMQMPSA-N,2086.0,"This molecule appears as white crystals with a slightly sulfurous odor. Commercial formulations are granular Used as an insecticide, acaricide, and nematocide. (EPA, 1998)",CHEMBL3182309,CNC(=O)ON=CC(C)(C)SC,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O],Cc1ccccc1O,-5.9,QWVGKYWNOKOFNN-UHFFFAOYSA-N,335.0,"This molecule appears as colorless or yellow to brown-yellow or pinkish colored liquid with a phenol-like odor. Toxic by ingestion and/or skin absorption. May have a flash point between 100 and 199 °F. Causes burns to skin, eyes and mucous membranes. Insoluble in water., This molecule is a cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has a role as a human xenobiotic metabolite., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Artemisia macrocephala, Azadirachta indica, and other organisms with data available., This molecule is a minor urinary metabolite of toluene, a widely used chemical with neurotoxicological properties. (A7726). This molecule is used commercially as a disinfectant. Exposure may occur by inhalation, by cutaneous adsorption or by oral ingestion. This molecule denature and precipitate cellular proteins and thus may rapidly cause poisoning. This molecule is metabolized by conjugation and oxidation. Ingestion of This molecule cause intense burning of mouth and throat, followed by marked abdominal pain and distress. The minimum lethal dose of cresol by mouth is about 2 g. (A5610).",CHEMBL46931,,
+[C][C][Branch1][C][C][C][=O],CC(C)C=O,-2.86,AMIMRNSIRUDHCM-UHFFFAOYSA-N,6561.0,"This molecule appears as a clear colorless liquid with a pungent odor. Flash point of -40 °F. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air. Used to make other chemicals., This molecule is a member of the class of propanals that is propanal substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of propanals and a 2-methyl-branched fatty aldehyde., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Coffea arabica, and other organisms with data available.",CHEMBL1404017,,
+[C][C][C][=Branch1][C][=O][N],CCC(=O)N,-9.4,QLNJFJADRCOGBJ-UHFFFAOYSA-N,6578.0,"This molecule is a monocarboxylic acid amide obtained by the formal condensation of propionic acid with ammonia. It is a monocarboxylic acid amide and a primary fatty amide. It is functionally related to a propionic acid., This molecule is a natural product found in Bongardia chrysogonum with data available.",CHEMBL1235716,,
+[C][C][C][Br],CCCBr,-0.56,CYNYIHKIEHGYOZ-UHFFFAOYSA-N,7840.0,"This molecule is a colorless liquid. Commercial 1-bromopropane includes not only 1-bromopropane, but also additives that improve its performance in the desired application and stabilizers to inhibit decomposition. This molecule was originally used in the production of pesticides, flavors and fragrances, pharmaceuticals, and other chemicals.",CHEMBL1230095,,
+[C][C][Branch1][C][C][Cl],CC(C)Cl,-0.25,ULYZAYCEDJDHCC-UHFFFAOYSA-N,6361.0,"This molecule appears as a colorless liquid with a chloroform-like odor. Vapors heavier than air. Less dense than water. May irritate skin and eyes, and be narcotic in high concentrations. A fire and explosion risk. Used to make other chemicals.",,CC(C)Cl,
+[C][Branch1][Ring1][C][Cl][C][Cl],C(CCl)CCl,-1.89,YHRUOJUYPBUZOS-UHFFFAOYSA-N,8881.0,"This molecule is a colorless watery liquid with a sweet odor. Sinks in water. Produces irritating vapor. (USCG, 1999)",CHEMBL157427,,94129.0
+[C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O],c1cc(ccc1[N+](=O)[O-])O,-10.64,BTJIUGUIPKRLHP-UHFFFAOYSA-N,980.0,This molecule appears as a white to light yellow crystalline solid. Contact may severely irritate skin and eyes. Poisonous by ingestion and moderately toxic by skin contact.,CHEMBL14130,,
+[C][C@@H1][Branch1][Ring1][C][Cl][Cl],C[C@@H](CCl)Cl,-1.27,KNKRKFALVUDBJE-VKHMYHEASA-N,17753912.0,"This molecule is a 1,2-dichloropropane that has S configuration. It is an enantiomer of a (R)-1,2-dichloropropane.",CHEMBL44641,CC(Cl)CCl,
+[C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][N][Cl],c1cc(ccc1N)Cl,-5.9,QSNSCYSYFYORTR-UHFFFAOYSA-N,7812.0,This molecule appears as a white or pale yellow solid. Melting point 69.5 °C.,CHEMBL15888,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Branch2][=C][Ring1][=Branch1][C][Ring1][N][=O][N],c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N,-9.44,KHUFHLFHOQVFGB-UHFFFAOYSA-N,,,CHEMBL88502,,50284.0
+[C][C][=C][C][=C][N][=C][Ring1][=Branch1][C],Cc1cccnc1C,-4.82,HPYNZHMRTTWQTB-UHFFFAOYSA-N,11420.0,This molecule is a natural product found in Nicotiana tabacum with data available.,CHEMBL3303914,,
+[C][=C][N][=C][C][=C][Ring1][=Branch1][C][#N],c1cnccc1C#N,-6.02,GPHQHTOMRSGBNZ-UHFFFAOYSA-N,7506.0,"CID is 7506,compound_name is 4-Cyanopyridine,cid_paras is 7506,Molecular_Weight is 104.11,XLogP3 is 0.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 0,Exact_Mass is 104.037448136,Monoisotopic_Mass is 104.037448136,Topological_Polar_Surface_Area is 36.7,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 105.0,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is OtherSolid",CHEMBL504918,,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][C],CCOP(=S)(OCC)SCSCC,-4.37,BULVZWIRKLYCBC-UHFFFAOYSA-N,4790.0,"This molecule is a clear liquid with an objectionable odor. Used as an insecticide and acaricide; it is applied to plants and soil. (EPA, 1998)",CHEMBL510014,,
+[C][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1],CC(=O)C1CCCCC1,-3.9,RIFKADJTWUGDOV-UHFFFAOYSA-N,13207.0,"This molecule is a natural product found in Nepeta racemosa with data available., This molecule is a methyl ketone that is cyclohexane substituted by an acetyl group at position 1.",CHEMBL5272368,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O],Cc1ccccc1C=O,-3.93,BTFQKIATRPGRBS-UHFFFAOYSA-N,10722.0,"This molecule is a clear liquid. (NTP, 1992), This molecule is a tolualdehyde compound with the methyl substituent at the 2-position. It has a role as a plant metabolite., This molecule is a natural product found in Cichorium endivia, Artemisia minor, and other organisms with data available.",CHEMBL1487138,,
+[C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1],CC(=O)c1ccncc1,-7.62,WMQUKDQWMMOHSA-UHFFFAOYSA-N,14282.0,"This molecule is a dark amber liquid. (NTP, 1992), This molecule is a natural product found in Nicotiana tabacum with data available.",CHEMBL445953,,
+[C][=C][C][=Branch1][#Branch2][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][O][C][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][O][Ring2][Ring1][Ring1],c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.71,WCYYQNSQJHPVMG-UHFFFAOYSA-N,38251.0,This molecule is a polychlorinated dibenzodioxine.,CHEMBL136116,,82146.0
+[C][C][=Branch1][C][=O][C],CC(=O)C,-3.8,CSCPPACGZOOCGX-UHFFFAOYSA-N,180.0,"This molecule is a manufactured chemical that is also found naturally in the environment. It is a colorless liquid with a distinct smell and taste. It evaporates easily, is flammable, and dissolves in water. It is also called dimethyl ketone, 2-propanone, and beta-ketopropane. This molecule is used to make plastic, fibers, drugs, and other chemicals. It is also used to dissolve other substances. It occurs naturally in plants, trees, volcanic gases, forest fires, and as a product of the breakdown of body fat. It is present in vehicle exhaust, tobacco smoke, and landfill sites. Industrial processes contribute more acetone to the environment than natural processes., This molecule appears as a clear colorless liquid with a sweetish odor. Flash point 0 °F. Less dense than water. Vapors are heavier than air. Used as a solvent in paint and nail polish removers., This molecule is a methyl ketone that consists of propane bearing an oxo group at C2. It has a role as a polar aprotic solvent, a human metabolite and an EC 3.5.1.4 (amidase) inhibitor. It is a methyl ketone, a ketone body, a volatile organic compound and a member of propanones., This molecule is a colorless, volatile, flammable organic solvent.  This molecule occurs naturally in plants, trees, forest fires, vehicle exhaust and as a breakdown product of animal fat metabolism.  This agent may be normally present in very small quantities in urine and blood; larger amounts may be found in the urine and blood of diabetics.  This molecule is toxic in high doses. (NCI04), This molecule is a natural product found in Origanum sipyleum, Cinnamomum sieboldii, and other organisms with data available., This molecule is one of the ketone bodies produced during ketoacidosis. This molecule is not regarded as a waste product of metabolism. However, its physiological role in biochemical machinery is not clear. A model for the role of acetone metabolism is presented that orders the events occurring in acetonemia in sequence: in diabetic ketosis or starvation, ketone body production (b-hydroxy-butyrate, acetoacetate) provides fuel for vital organs (heart, brain .) raising the chance of survival of the metabolic catastrophe. However, when ketone body production exceeds the degrading capacity, the accumulating acetoacetic acid presents a new challenge to the pH regulatory system. This molecule production and its further degradation to C3 fragments fulfill two purposes: the maintenance of pH buffering capacity and provision of fuel for peripheral tissues. Since ketosis develops under serious metabolic circumstances, all the mechanisms that balance or moderate the effects of ketosis enhance the chance for survival. From this point of view, the theory that transportable C3 fragments can serve as additional nutrients is a novel view of acetone metabolism which introduces a new approach to the study of acetone degradation, especially in understanding its physiological function and the interrelationship between liver and peripheral tissues. (A7724). This molecule is typically derived from acetoacetate through the action of microbial acetoacetate decarboxylases found in gut microflora. In chemistry, acetone is the simplest representative of the ketones. This molecule is a colorless, mobile, flammable liquid readily soluble in water, ethanol, ether, etc., and itself serves as an important solvent. This molecule is an irritant and inhalation may lead to hepatotoxic effects (causing liver damage).",CHEMBL14253,,
+[C][C][=Branch1][C][=C][C],CC(=C)C,1.16,VQTUBCCKSQIDNK-UHFFFAOYSA-N,8255.0,"This molecule is a colorless gas with a faint petroleum-like odor. For transportation it may be stenched. It is shipped as a liquefied gas under its own vapor pressure. Contact with the liquid can cause frostbite. It is easily ignited. Its vapors are heavier than air and a flame can flash back to the source of leak very easily. The leak can either be a liquid or vapor leak. It can asphyxiate by the displacement of air. Under prolonged exposure to fire or heat the containers may rupture violently and rocket. It is used in the production of isooctane, a high octane aviation gasoline.",,C=C(C)C,
+[C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][C][=C][C][=Branch1][N][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl],c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl,-3.61,PIVBPZFQXKMHBD-UHFFFAOYSA-N,63088.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1ccc(Cl)c(-c2cc(Cl)c(Cl)c(Cl)c2)c1,
+[C][C][C][C][C][N+1][=Branch1][C][=O][O-1],CCCCC[N+](=O)[O-],-2.82,BVALZCVRLDMXOQ-UHFFFAOYSA-N,220639.0,This molecule is a natural product found in Solanum lycopersicum with data available.,,CCCCC[N+](=O)[O-],
+[C][C][C][/C][=C][/C][=O],CCC/C=C/C=O,-3.68,MBDOYVRWFFCFHM-SNAWJCMRSA-N,5281168.0,"This molecule is a 2-hexenal in which the olefinic double bond has E configuration. It occurs naturally in a wide range of fruits, vegetables, and spices. It has a role as a flavouring agent, an antibacterial agent and a plant metabolite.",CHEMBL2228570,,
+[C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-],-11.95,WYOXDERVKORKJN-UHFFFAOYSA-N,,,CHEMBL2003793,,
+[C][C][C][O][C][Ring1][Branch1],C1CCOC1,-3.47,WYURNTSHIVDZCO-UHFFFAOYSA-N,8028.0,"This molecule appears as a clear colorless liquid with an ethereal odor. Less dense than water. Flash point 6 °F. Vapors are heavier than air., This molecule is a cyclic ether that is butane in which one hydrogen from each methyl group is substituted by an oxygen. It has a role as a polar aprotic solvent. It is a member of oxolanes, a saturated organic heteromonocyclic parent, a cyclic ether and a volatile organic compound., This molecule is a natural product found in Castanopsis cuspidata and Coffea arabica with data available.",CHEMBL276521,,
+[C][C][C][C][C][C][C][C],CCCCCCCC,2.88,TVMXDCGIABBOFY-UHFFFAOYSA-N,356.0,"This molecule is a colorless liquid with an odor of gasoline. Less dense than water and insoluble in water. Hence floats on water. Produces irritating vapor., This molecule is a straight chain alkane composed of 8 carbon atoms. It has a role as a xenobiotic., This molecule is a natural product found in Castanopsis cuspidata, Thymus longicaulis, and other organisms with data available., This molecule is an alkane with the chemical formula C8H18. It has 18 isomers. One of the isomers, 2,2,4-trimethylpentane or isooctane, is of major importance, as it has been selected as the 100 point on the octane rating scale, with n-heptane as the zero point. This molecule ratings are ratings used to represent the anti-knock performance of petroleum-based fuels (octane is less likely to prematurely combust under pressure than heptane), given as the percentage of 2,2,4-trimethylpentane in an 2,2,4-trimethylpentane / n-heptane mixture that would have the same performance. It is an important constituent of gasoline.",CHEMBL134886,,
+[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F][N+1][=Branch1][C][=O][O-1],CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.25,ZSDSQXJSNMTJDA-UHFFFAOYSA-N,5569.0,This molecule is a yellow-orange crystalline solid. Denser than water and not soluble in water. Hence sinks in water. Melting point 48.5-49 °C. Used as a selective pre-emergence herbicide.,CHEMBL31970,,14073.0
+[C][C][=Branch2][Ring1][C][=C][C][C][C@][Branch1][C][C][Branch1][Ring1][C][=C][O][C][=Branch1][C][=O][C][C],CC(=CCC[C@](C)(C=C)OC(=O)C)C,-2.49,UWKAYLJWKGQEPM-LBPRGKRZSA-N,442474.0,"This molecule is a racemate comprising equimolar amounts of (R)- and (S)-linalyl acetate. It forms a principal component of the essential oils from bergamot and lavender. It has a role as a flavouring agent, an antimicrobial agent and a food component. It contains a (R)-linalyl acetate and a (S)-linalyl acetate.",CHEMBL502773,C=CC(C)(CCC=C(C)C)OC(C)=O,
+[C][C@@H1][Branch1][=Branch2][C][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1],C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-],-4.29,DGFBULNMARLFTH-BYPYZUCNSA-N,,,,CC(CCO[N+](=O)[O-])O[N+](=O)[O-],
+[C][C][Branch1][C][C][O][C][Branch1][C][C][C],CC(C)OC(C)C,-0.53,ZAFNJMIOTHYJRJ-UHFFFAOYSA-N,7914.0,This molecule appears as a clear colorless liquid with an ethereal odor. Flash point -18 °F. Less dense than water. Vapors heavier than air.,CHEMBL3185565,,
+[C][C][C][C][C][Branch1][C][C][C],CCCCC(C)C,2.93,GXDHCNNESPLIKD-UHFFFAOYSA-N,11582.0,"This molecule is a natural product found in Apium graveolens with data available., This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)",CHEMBL1797267,,
+c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O,-5.22,LKPLKUMXSAEKID-UHFFFAOYSA-N,6720.0,This molecule appears as crystalline pale yellow to white solid or powder with a musty moth ball odor. Insoluble in water and denser than water. Hence sinks in water.,CHEMBL468759,,
+[C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][C][Cl][Br],[C@@H](C(F)(F)F)(Cl)Br,-0.11,BCQZXOMGPXTTIC-SFOWXEAESA-N,445258.0,This molecule is a halothane. It is an enantiomer of a (S)-halothane.,CHEMBL931,FC(F)(F)C(Cl)Br,
+[C][C][C][C][O][C][C][C][C],CCCCOCCCC,-0.83,DURPTKYDGMDSBL-UHFFFAOYSA-N,8909.0,"This molecule appears as a clear colorless liquid with an ethereal odor. Flash point below 141 °F. Less dense than water and insoluble in water. Vapors heavier than air. Irritates the eyes, nose, throat, and respiratory tract.",CHEMBL48132,,
+[C][C][C][C][C][C][C][C][C][C][Ring1][Branch1],CCCCCC1CCCC1,2.55,HPQURZRDYMUHJI-UHFFFAOYSA-N,,,,CCCCCC1CCCC1,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][C],CC(C)CC(C)C,2.83,BZHMBWZPUJHVEE-UHFFFAOYSA-N,7907.0,This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289),,CC(C)CC(C)C,
+[C][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C],Cc1ccc(nc1)C,-4.72,XWKFPIODWVPXLX-UHFFFAOYSA-N,11526.0,"CID is 11526,compound_name is 2,5-Dimethylpyridine,cid_paras is 11526,Molecular_Weight is 107.15,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 107.073499291,Monoisotopic_Mass is 107.073499291,Topological_Polar_Surface_Area is 12.9,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 70.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlesstolightyellowliquid;[JubilantLifeSciencesMSDS]",,Cc1ccc(C)nc1,
+[C][/C][=C][/C][=O],C/C=C/C=O,-4.22,MLUCVPSAIODCQM-NSCUHMNNSA-N,447466.0,"This molecule is a clear, colorless to straw colored liquid with a strong, suffocating odor. It is highly flammable and produces toxic vapors at room temperature. This molecule is found naturally in emissions of some vegetation and volcanoes; many foods contain crotonaldehyde in small amounts. This molecule is mainly used in the manufacture of sorbic acid, which is a yeast and mold inhibitor. This molecule has been used as a warning agent in fuels, as alcohol denaturant, as stabilizer for tetraethyl-lead, in the preparation of rubber accelerators, and in leather tanning.",CHEMBL1086445,,
+[C][C][C][C@H1][Branch1][C][C][C][C],CCC[C@H](C)CC,2.71,VLJXXKKOSFGPHI-SSDOTTSWSA-N,11507.0,"This molecule is an alkane that is hexane substituted by a methyl group at position 3. It has a role as a human metabolite. It is an alkane and a volatile organic compound., This molecule is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (L1289)",CHEMBL31377,CCCC(C)CC,
+[C][=C][C][=Branch2][Ring1][#Branch2][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl],c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl,-1.96,MTCPZNVSDFCBBE-UHFFFAOYSA-N,91662.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",,Clc1cc(Cl)c(-c2c(Cl)cccc2Cl)c(Cl)c1,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=Branch1][C][Branch1][C][F][F][F],c1ccc(cc1)O[C@@H](C(F)F)F,-1.29,ARRIWOKAMDZZSZ-QMMMGPOBSA-N,,,,FC(F)C(F)Oc1ccccc1,
+[C][O][C][C][O][C],COCCOC,-4.84,XTHFKEDIFFGKHM-UHFFFAOYSA-N,8071.0,"This molecule appears as a liquid with a sharp odor. Less dense than water. Flash point 34 °F. Mildly toxic by ingestion and inhalation. Severely irritates skin and eyes. Vapors heavier than air. Used to make other chemicals., This molecule is a diether that is the 1,2-dimethyl ether of ethane-1,2-diol. It has a role as a non-polar solvent. It is functionally related to an ethylene glycol.",CHEMBL1232411,,
+[C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC[C@H](C)c1ccccc1,-0.45,ZJMWRROPUADPEA-VIFPVBQESA-N,10909617.0,This molecule is a sec-butylbenzene. It is an enantiomer of a (R)-sec-butylbenzene.,CHEMBL27516,CCC(C)c1ccccc1,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][O],c1ccc(cc1)CCCO,-6.92,VAJVDSVGBWFCLW-UHFFFAOYSA-N,31234.0,This molecule is a monocyclic arene.,CHEMBL1606391,,
+[C][C][C@@H1][Branch1][C][C][C][=C][C][=Branch1][=C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][O][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1],CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],-6.23,OWZPCEFYPSAJFR-ZCFIWIBFSA-N,688400.0,"This molecule is the (R)-enantiomer of 2-(butan-2-yl)-4,6-dinitrophenol. It is an enantiomer of a (S)-dinoseb.",CHEMBL1892987,CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C],COc1ccc(cc1)C(=O)OC,-5.33,DDIZAANNODHTRB-UHFFFAOYSA-N,8499.0,This molecule is a benzoate ester obtained by the formal condensation of the carboxy group of 4-methoxybenzoic acid with methanol. It is a benzoate ester and a monomethoxybenzene. It is functionally related to a 4-methoxybenzoic acid.,CHEMBL1762668,,324296.0
+[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][Cl],CCC(=O)Nc1ccc(c(c1)Cl)Cl,-7.78,LFULEKSKNZEWOE-UHFFFAOYSA-N,4933.0,This molecule appears as colorless to brown crystals. Non corrosive. Used as an herbicide.,CHEMBL1222498,,227897.0
+[C][C@@H1][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O],C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O,-10.21,CMWTZPSULFXXJA-VIFPVBQESA-N,156391.0,This molecule is a popular over-the-counter nonsteroidal antiinflammatory drug (NSAID) that is widely used for therapy of mild-to-moderate pain and arthritis. This molecule has been associated with rare cases of clinically apparent drug induced liver injury.,CHEMBL154,,
+[C][Branch2][Ring1][=Branch1][C][Branch1][#C][C][Branch1][Branch2][C][Ring1][Ring2][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F][Branch1][C][F][F],C1(C(C(C1(F)F)(F)F)(F)F)(F)F,3.43,BCCOBQSFUDVTJQ-UHFFFAOYSA-N,8263.0,This molecule is a colorless nonflammable gas. It may be harmful by asphyxiation. Exposure of the container to prolonged heat or fire can cause it to rupture violently and rocket. It is used to make other chemicals.,CHEMBL444147,,
+[C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C],CC(C)CCOC(=O)C,-2.21,MLFHJEHSLIIPHL-UHFFFAOYSA-N,31276.0,"This molecule is an oily liquid; colorless; banana odor. Floats and mixes with water. Flammable, irritating vapor is produced. (USCG, 1999), This molecule is the acetate ester of isoamylol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to an isoamylol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Nicotiana bonariensis, and other organisms with data available., This molecule is found in apple. This molecule is present in many fruit aromas, especially banana. This molecule is used in banana flavouring. Isoamyl acetate has a strong odor (similar to Juicy Fruit or a pear drop) which is also described as similar to both banana and pear. Banana oil is a term that is applied either to pure isoamyl acetate or to flavorings that are mixtures of isoamyl acetate, amyl acetate, nitrocellulose and other flavors. Pear oil commonly refers to a solution of isoamyl acetate in ethanol that is used as an artificial flavor. Isoamyl acetate, also known as isopentyl acetate, is an organic compound that is the ester formed from isoamyl alcohol and acetic acid. It is a clear colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. This molecule belongs to the family of Carboxylic Acid Esters. These are carboxylic acid derivatives in which the carbo atom from the carbonyl group is atached to an alkyl or oaryl moiety through an oxygen atom (forming an ester group).",CHEMBL42013,,
+[C][C][C][C][C][C][Cl],CCCCCCCl,0.0,MLRVZFYXUZQSRU-UHFFFAOYSA-N,10992.0,"Mobil, clear liquid.",CHEMBL156095,,
+[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C],CC(C)CC(=O)C,-3.05,NTIZESTWPVYFNL-UHFFFAOYSA-N,7909.0,"This molecule appears as a clear colorless liquid with a pleasant odor. Flash point 73 °F. Less dense than water. Vapors heavier than air., This molecule is a ketone., This molecule is used as a solvent for gums, resins, paints, varnishes, lacquers, and nitrocellulose. Acute (short-term) exposure to methyl isobutyl ketone may irritate the eyes and mucous membranes, and cause weakness, headache, nausea, lightheadedness, vomiting, dizziness, incoordination, narcosis in humans. Chronic (long-term) occupational exposure to methyl isobutyl ketone has been observed to cause nausea, headache, burning in the eyes, weakness, insomnia, intestinal pain, and slight enlargement of the liver in humans. Lethargy and kidney and liver effects have been observed in rats and mice chronically exposed by gavage (experimentally placing the chemical in the stomach), ingestion, and inhalation. EPA has classified methyl isobutyl ketone as a Group D, not classifiable as to human carcinogenicity., This molecule is a natural product found in Aloe africana, Zingiber mioga, and other organisms with data available.",CHEMBL285323,,14466.0
+[C][C][C][C][C][C][=O],CCCCCC=O,-2.81,JARKCYVAAOWBJS-UHFFFAOYSA-N,6184.0,"This molecule appears as a clear colorless liquid with a pungent odor. Flash point 90 °F. Less dense than water and insoluble in water. Vapors heavier than air., This molecule is a saturated fatty aldehyde that is hexane in which one of the terminal methyl group has been mono-oxygenated to form the corresponding aldehyde. It has a role as a human urinary metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. It derives from a hydride of a hexane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Vitis rotundifolia, Chaenomeles speciosa, and other organisms with data available., This molecule is a uremic toxin.  Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. This molecule is an alkyl aldehyde found in human biofluids. Human milk samples collected from women contains hexanal. Among mediators of oxidative stress, highly reactive secondary aldehydic lipid peroxidation products can initiate the processes of spontaneous mutagenesis and carcinogenesis and can also act as a growth-regulating factors and signaling molecules. In specimens obtained from adult patients with brain astrocytomas, lower levels of n-hexanal are associated with poorer patient prognosis. This molecule is a volatile compound that has been associated with the development of undesirable flavours. The content of hexanal, which is a major breakdown product of linoleic acid (LA, n - 6 PUFA) oxidation, has been used to follow the course of lipid oxidation and off-flavour development in foods, and have been proposed as one potential marker of milk quality. A cardboard-like off-flavour is frequently associated with dehydrated milk products. This effect is highly correlated with the headspace concentration of hexanal. (A7871, A7872).",CHEMBL280331,,
+[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][N],c1cc(cc(c1)Cl)N,-5.82,PNPCRKVUWYDDST-UHFFFAOYSA-N,7932.0,"This molecule is a colorless to light amber liquid with a sweet odor. (NTP, 1992)",CHEMBL325415,,
+[C][C][O][C][C][N][Ring1][=Branch1],C1COCCN1,-7.17,YNAVUWVOSKDBBP-UHFFFAOYSA-N,8083.0,"This molecule appears as a colorless liquid with a fishlike odor. Flash point 100 °F. Corrosive to tissue. Less dense than water and soluble in water. Vapors heavier than air. Used to make other chemicals, as a corrosion inhibitor, and in detergents.",CHEMBL276518,,
+[C][C][O][C][Branch1][C][C][O][C][C],CCOC(C)OCC,-3.28,DHKHKXVYLBGOIT-UHFFFAOYSA-N,7765.0,This molecule appears as a clear colorless liquid with a pleasant odor. Boiling point 103-104 °C. Flash point -5 °F. Density 0.831 g / cm3. Slightly soluble in water. Vapors heavier than air. Moderately toxic and narcotic in high concentrations.,CHEMBL1338583,,
+[C][C][C][C][N@][Branch1][Ring1][C][C][C][=C][Branch2][Ring1][=Branch1][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][C][F][Branch1][C][F][F][N+1][=Branch1][C][=O][O-1],CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.51,SMDHCQAYESWHAE-UHFFFAOYSA-N,2319.0,This molecule is a yellow-orange solid. Herbicide.,CHEMBL1256668,,
+[C][S],CS,-1.2,LSDPWZHWYPCBBB-UHFFFAOYSA-N,878.0,"This molecule is a colorless gas with a smell like rotten cabbage. It is a natural substance found in the blood, brain, and other tissues of people and animals. It is released from animal feces. It occurs naturally in certain foods, such as some nuts and cheese. This molecule is released from decaying organic matter in marshes and is present in the natural gas of certain regions in the United States, in coal tar, and in some crude oils. It is manufactured for use in the plastics industry, in pesticides, and as a jet fuel additive. It is also released as a decay product of wood in pulp mills.",,CS,
+[C][C@@H1][C@H1][Branch1][#Branch2][C][O][S][=Branch1][C][=O][O][Ring1][Branch2][C@@][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=C][C@][Ring1][O][Branch1][Branch2][C][Ring1][Branch1][Branch1][C][Cl][Cl][Cl][Cl][Cl][Cl],C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,-4.23,RDYMFSUJUZBWLH-AZVNHNRSSA-N,12309460.0,This molecule appears as brown crystals. Melting point 208-210 °C. Used as an insecticide.,CHEMBL3561972,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O][C],CC(=O)c1ccc(cc1)OC,-4.4,NTPLXRHDUXRPNE-UHFFFAOYSA-N,7476.0,This molecule is a member of the class of acetophenones that is acetophenone substituted by a methoxy group at position 4. It is a monomethoxybenzene and a member of acetophenones.,CHEMBL401912,,
+[C][=C][C][O],C=CCO,-5.03,XXROGKLTLUQVRX-UHFFFAOYSA-N,7858.0,This molecule appears as a clear colorless liquid with a mustard-like odor. Flash point 70 °F. Very toxic by inhalation and ingestion. Less dense than water (7.1 lb / gal). Vapors are heavier than air. Prolonged exposure to low concentrations or short exposure to high concentrations may have adverse health effects from inhalation.,CHEMBL234926,,
+[C][C][S][C],CCSC,-1.5,WXEHBUMAEPOYKP-UHFFFAOYSA-N,12230.0,This molecule is a natural product found in Coffea arabica with data available.,,CCSC,
+[C][C][C][C][C][O][C][=Branch1][C][=O][C],CCCCCOC(=O)C,-2.51,PGMYKACGEOXYJE-UHFFFAOYSA-N,12348.0,"This molecule appears as a mixture of isomers. A clear colorless liquid with a banana-like odor. Flash point varies from 65 °F to 95 °F. Less dense (at 7.2 lb / gal) than water and slightly soluble in water. Hence floats on water. Vapors heavier than air., This molecule is an acetate ester of pentanol. It has a role as a metabolite. It is functionally related to a pentan-1-ol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Akebia trifoliata, Polygala senega, and other organisms with data available.",CHEMBL47769,,
+[C][=C][Branch1][=C][C][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl],c1c(cc(c(c1Cl)Cl)Cl)Cl,-1.62,QZYNWJQFTJXIRN-UHFFFAOYSA-N,12468.0,"This molecule appears as white crystals or off-white solid. (NTP, 1992)",CHEMBL44011,,
+[C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=O)c1ccccc1,-4.58,KWOLFJPFCHCOCG-UHFFFAOYSA-N,7410.0,"This molecule appears as a colorless liquid with a sweet pungent taste and odor resembling the odor of oranges. Freezes under cool conditions. Slightly soluble in water and denser than water. Hence sinks in water. Vapor heavier than air. A mild irritant to skin and eyes. Vapors can be narcotic in high concentrations. Used as a flavoring, solvent, and polymerization catalyst., This molecule is a methyl ketone that is acetone in which one of the methyl groups has been replaced by a phenyl group. It has a role as a photosensitizing agent, an animal metabolite and a xenobiotic., This molecule is used for fragrance in soaps and perfumes, as a flavoring agent in foods, and as a solvent for plastics and resins. Acute (short-term) exposure to acetophenone vapor may produce skin irritation and transient corneal injury in humans. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of acetophenone in humans. EPA has classified acetophenone as a Group D, not classifiable as to human carcinogenicity., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Hypericum hyssopifolium, and other organisms with data available.",CHEMBL274467,,
+[C][C][Cl],CCCl,-0.63,HRYZWHHZPQKTII-UHFFFAOYSA-N,6337.0,"This molecule is a colorless gas at room temperature and pressure. It has a characteristically sharp smell. It is a liquid when stored in pressurized containers; however, the liquid evaporates quickly when exposed to room air. This molecule catches fire easily. It was used in leaded gasoline, but strict new government regulations have reduced that use dramatically. It is used in the production of cellulose, dyes, medicinal drugs, and other commercial products, and as a solvent and refrigerant. It is also used to numb the skin before medical procedures such as ear piercing and skin biopsies and as a treatment in sports injuries.",CHEMBL46058,,
+[C][C][C][C][C][C][C][C][Ring1][Branch1],CCCC1CCCC1,2.13,KDIAMAVWIJYWHN-UHFFFAOYSA-N,16270.0,This molecule is a natural product found in Tuber borchii with data available.,,CCCC1CCCC1,
+[C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl],c1c(cc(cc1Cl)Cl)Cl,-0.78,XKEFYDZQGKAQCN-UHFFFAOYSA-N,7950.0,"This molecule appears as white to off-white crystals. (NTP, 1992)",CHEMBL44228,,
+[C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],CCCOC(=O)c1ccc(cc1)O,-9.37,QELSKZZBTMNZEB-UHFFFAOYSA-N,7175.0,"This molecule appears as colorless crystals or white powder or chunky white solid. Melting point 95-98 °C. Odorless or faint aromatic odor. Low toxicity, Tasteless (numbs the tongue). pH: 6.5-7.0 (slightly acidic) in solution.",CHEMBL194014,,
+[C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][Cl][O],c1cc(cc(c1)Cl)O,-6.62,HORNXRXVQWOLPJ-UHFFFAOYSA-N,7933.0,"This molecule appears as white crystals with an odor of phenol. Sinks in and slowly dissolves in water. (NTP, 1992)",CHEMBL41172,,
+[C][C][Branch1][C][C][C][C][O],CC(C)CCO,-4.42,PHTQWCKDNZKARW-UHFFFAOYSA-N,31260.0,"This molecule is a colorless liquid with a mild, choking alcohol odor. Less dense than water, soluble in water. Hence floats on water. Produces an irritating vapor. (USCG, 1999), This molecule is an primary alcohol that is butan-1-ol in which a hydrogen at position 3 has been replaced by a methyl group. It has a role as a xenobiotic metabolite, a Saccharomyces cerevisiae metabolite and an antifungal agent. It is a primary alcohol, a volatile organic compound and an alkyl alcohol. It derives from a hydride of an isopentane., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Psidium guajava, and other organisms with data available.",CHEMBL372396,,
+[C][C][C][C][C][N],CCCCCN,-4.09,DPBLXKKOBLCELK-UHFFFAOYSA-N,8060.0,"This molecule appears as a clear colorless liquid with an ammonia-like odor. Irritates the eyes and respiratory system. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Used as a corrosion inhibitor, solvent, flotation agent and in the manufacture of other chemicals.",,CCCCCN,
+[C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][Cl],Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl,-11.14,NBQCNZYJJMBDKY-UHFFFAOYSA-N,22188.0,This molecule appears as colorless crystals. Non corrosive. Used as an herbicide.,CHEMBL1901822,,
+[C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C],CC(C)CCC(C)(C)C,2.93,HHOSMYBYIHNXNO-UHFFFAOYSA-N,19041.0,"CID is 19041,compound_name is 2,2,5-Trimethylhexane,cid_paras is 19041,Molecular_Weight is 128.25,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 3,Exact_Mass is 128.156500638,Monoisotopic_Mass is 128.156500638,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 9,Formal_Charge is 0,Complexity is 64.6,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid.Pungent,acridodor.",,CC(C)CCC(C)(C)C,
+[C][C][C][C][O][C][C][O],CCCCOCCO,-6.25,POAOYUHQDCAZBD-UHFFFAOYSA-N,8133.0,"This molecule appears as a colorless liquid with a mild, pleasant odor. Less dense than water. Flash point 160 °F. Irritates skin and eyes and may be toxic by ingestion. Used as a solvent and to make paints and varnish., This molecule is a primary alcohol that is ethanol in which one of the methyl hydrogens is replaced by a butoxy group. A high-boiling (171℃) colourless liquid, it is used as a solvent for paints and inks, as well as in some dry cleaning solutions. It has a role as a protic solvent. It is a primary alcohol and a glycol ether., This molecule is a natural product found in Solanum tuberosum, Bidens pilosa, and other organisms with data available.",CHEMBL284588,,
+[C][C@@H1][C@H1][C@@H1][Branch1][O][C@H1][Ring1][Branch1][C@H1][C@@H1][Ring1][=Branch1][O][Ring1][Ring1][C@@][Branch2][Ring1][#Branch1][C][=Branch2][Ring1][C][=C][Branch1][=C][C@][Ring1][#Branch2][Branch1][Branch2][C][Ring1][Branch1][Branch1][C][Cl][Cl][Cl][Cl][Cl][Cl],C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-4.82,DFBKLUNHFCTMDC-RVVFZPGKSA-N,10407447.0,"cid is 10407447,compound_name is (1R,2S,3R,6S,7R,8S,9S,11R)-3,4,5,6,13,13-hexachloro-10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridec-4-ene,cid_paras is 10407447,Molecular_Weight is 380.9,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 379.867681,Monoisotopic_Mass is 377.870631,Topological_Polar_Surface_Area is 12.5,""Unit"":""Ų"",Heavy_Atom_Count is 19,Formal_Charge is 0,Complexity is 516,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 8,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL44072,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N],c1ccc(cc1)C(=O)N,-11.0,KXDAEFPNCMNJSK-UHFFFAOYSA-N,2331.0,"This molecule is a white powder. (NTP, 1992), This molecule is an aromatic amide that consists of benzene bearing a single carboxamido substituent. The parent of the class of benzamides., This molecule is a natural product found in Sarcomelicope argyrophylla, Houttuynia cordata, and other organisms with data available.",CHEMBL267373,,545.0
+[C][C][Branch1][C][C][N+1][=Branch1][C][=O][O-1],CC(C)[N+](=O)[O-],-3.13,FGLBSLMDCBOPQK-UHFFFAOYSA-N,398.0,"This molecule appears as colorless liquid with a mild fruity odor. May float on or sink in water. (USCG, 1999)",CHEMBL261886,,
+[C][Branch1][#Branch1][C][Branch1][Ring1][C][O][O][O],C(C(CO)O)O,-13.43,PEDCQBHIVMGVHV-UHFFFAOYSA-N,753.0,"This molecule appears as a colorless to brown colored liquid. Combustible but may require some effort to ignite., This molecule is a triol with a structure of propane substituted at positions 1, 2 and 3 by hydroxy groups. It has a role as an osmolyte, a solvent, a detergent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a geroprotector. It is an alditol and a triol., This molecule is an intermediate in carbohydrate and lipid metabolism., This molecule is a Non-Standardized Chemical Allergen. The physiologic effect of glycerin is by means of Increased Histamine Release, and Cell-mediated Immunity, and Increased IgG Production., This molecule is a trihydroxyalcohol with localized osmotic diuretic and laxative effects. This molecule elevates the blood plasma osmolality thereby extracting water from tissues into interstitial fluid and plasma. This agent also prevents water reabsorption in the proximal tubule in the kidney leading to an increase in water and sodium excretion and a reduction in blood volume. Administered rectally, glycerin exerts a hyperosmotic laxative effect by attracting water into the rectum, thereby relieving constipation. In addition, glycerin is used as a solvent, humectant and vehicle in various pharmaceutical preparations., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Ophiopogon, Mus musculus, and other organisms with data available., This molecule is an important component of triglycerides (i.e. fats and oils) and of phospholipids. glycerol is a three-carbon substance that forms the backbone of fatty acids in fats. When the body uses stored fat as a source of energy, glycerol and fatty acids are released into the bloodstream. The glycerol component can be converted to glucose by the liver and provides energy for cellular metabolism.",CHEMBL692,,
+[C][C][C][I],CCCI,-0.53,PVWOIHVRPOBWPI-UHFFFAOYSA-N,33643.0,This molecule appears as a colorless liquid that discolors in air. Denser than water. The vapors are heavier than air. May be mildly toxic by inhalation. Used as a solvent and to make pharmaceuticals.,,CCCI,
+[C][O][C][C][N],COCCN,-6.55,ASUDFOJKTJLAIK-UHFFFAOYSA-N,,,CHEMBL4101550,,
+[C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][Cl],C(C(Cl)(Cl)Cl)Cl,-1.43,QVLAWKAXOMEXPM-UHFFFAOYSA-N,12418.0,"This molecule is a clear colorless liquid. (NTP, 1992)",CHEMBL155816,,
+[C][C][C][=Branch1][C][=O][O][C],CCC(=O)OC,-2.93,RJUFJBKOKNCXHH-UHFFFAOYSA-N,11124.0,"This molecule appears as a clear colorless liquid. Flash point 28 °F. Density about the same as water. Vapors heavier than air. May irritate skin, eyes, and mucous membranes. Used for flavoring and as a solvent., This molecule is a carboxylic ester., This molecule is a natural product found in Coffea arabica, Actinidia chinensis, and other organisms with data available.",CHEMBL3183973,,
+[C][C][C][C][C][Ring1][Branch1],C1CCCC1,1.2,RGSFGYAAUTVSQA-UHFFFAOYSA-N,9253.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Flash point of -35 °F. Less dense than water and insoluble in water. Vapors are heavier than air., This molecule is a cycloalkane that consists of five carbons each bonded with two hydrogens above and below the plane. The parent of the class of cyclopentanes. It has a role as a non-polar solvent. It is a member of cyclopentanes, a cycloalkane and a volatile organic compound., This molecule is a natural product found in Oryza sativa and Senna sophera with data available., This molecule is a cyclic hydrocarbon. It is a component of gasoline and is used in the manufacture of synthetic resins and rubber adhesives, and also as a blowing agent in the manufacture of polyurethane insulating foam. (L1298)",CHEMBL1370850,,
+[C][C][C][=C][C][=C][N][=C][Ring1][=Branch1],CCc1cccnc1,-4.59,MFEIKQPHQINPRI-UHFFFAOYSA-N,10823.0,"This molecule is a member of pyridines., This molecule is a natural product found in Nicotiana tabacum, Camellia sinensis, and Arctostaphylos uva-ursi with data available.",CHEMBL23025,,9008.0
+[C][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C],Cc1cc(cnc1)C,-4.84,HWWYDZCSSYKIAD-UHFFFAOYSA-N,11565.0,"CID is 11565,compound_name is 3,5-Dimethylpyridine,cid_paras is 11565,Molecular_Weight is 107.15,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 0,Exact_Mass is 107.073499291,Monoisotopic_Mass is 107.073499291,Topological_Polar_Surface_Area is 12.9,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 62.8,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Liquid",,Cc1cncc(C)c1,
+[C][O][C][C][O],COCCO,-6.619999999999999,XNWFRZJHXBZDAG-UHFFFAOYSA-N,8019.0,"This molecule appears as a clear colorless liquid. Flash point of 110 °F. Less dense than water. Vapors are heavier than air., This molecule is a hydroxyether that is ethanol substituted by a methoxy group at position 2. It has a role as a protic solvent and a solvent., This molecule is a natural product found in Solanum lycopersicum with data available., This molecule is a clear and colorless liquid at room temperature mainly used as a solvent. It is used for many purposes including varnishes, dyes, resins, printing, finishing textile, and semiconductor manufacturing. It is a central nervous system toxicant and has been shown to damage the lungs and kidneys in animal testing.",CHEMBL444144,,
+[C][O][C][=O],COC=O,-2.78,TZIHFWKZFHZASV-UHFFFAOYSA-N,7865.0,"This molecule appears as a clear colorless liquid with an agreeable odor. Flash point -27 °F. Less dense than water Vapors heavier than air., This molecule is a formate ester resulting from the formal condensation of formic acid with methanol. A low-boiling (31.5 ℃) colourless, flammable liquid, it has been used as a fumigant and larvicide for tobacco and food crops. It has a role as a polar aprotic solvent, a fumigant, an insecticide and a refrigerant. It is a formate ester, a methyl ester and a volatile organic compound. It is functionally related to a methanol., This molecule is a natural product found in Aloe africana and Coffea arabica with data available.",CHEMBL295026,,
+[C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N],c1ccc2cc(ccc2c1)N,-7.47,JBIJLHTVPXGSAM-UHFFFAOYSA-N,7057.0,"This molecule appears as a white to reddish colored solid in the form of flakes. Slightly soluble in hot water and denser than water. Toxic by ingestion, inhalation and skin absorption. Used to make dyes and agricultural chemicals.",CHEMBL278164,,
+[C][C][=C][NH1][C][=N][Ring1][Branch1],Cc1c[nH]cn1,-10.27,XLSZMDLNRCVEIJ-UHFFFAOYSA-N,13195.0,"This molecule is imidazole substituted at position 4 by a methyl group. It has a role as a carcinogenic agent and a reaction intermediate., This molecule is a natural product found in Sophora flavescens with data available.",CHEMBL1230309,,
+[C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],Cc1cccc(c1)[N+](=O)[O-],-3.45,QZYHIOPPLUPUJF-UHFFFAOYSA-N,7422.0,This molecule appears as yellow crystals that melt at 59 °F to a yellow liquid. Often therefore encountered as a liquid. Flash point 223 °F. Boiling point 450 °F. Insoluble in water. Toxic by inhalation and ingestion.,CHEMBL114059,,68452.0
+[C][Branch1][Ring2][C][C][Cl][C][Cl],C(CCCl)CCl,-2.32,KJDRSWPQXHESDQ-UHFFFAOYSA-N,8059.0,"This molecule is a colorless mobile liquid with a mild pleasant odor. (NTP, 1992)",,ClCCCCCl,
+[C][C][=Branch1][C][=O][C][O][N+1][=Branch1][C][=O][O-1],CC(=O)CO[N+](=O)[O-],-5.99,ISWXYJQANHQYSR-UHFFFAOYSA-N,,,,CC(=O)CO[N+](=O)[O-],
+[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)(C)c1ccccc1,-0.44,YTZKOQUCBOVLHL-UHFFFAOYSA-N,7366.0,This molecule is a natural product found in Chrysanthemum indicum and Gossypium hirsutum with data available.,CHEMBL1797277,,
+[C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCC(=O)OC,-2.49,NUKZAGXMHTUAFE-UHFFFAOYSA-N,7824.0,"This molecule is a clear colorless liquid. (NTP, 1992), This molecule is a fatty acid methyl ester derived from hexanoic (caproic acid). It has a role as a plant metabolite and a flavouring agent. It is a fatty acid methyl ester and a hexanoate ester., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Nepeta nepetella, Chaenomeles speciosa, and other organisms with data available.",,CCCCCC(=O)OC,
+[C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O],C[C@@H](C(F)(F)F)O,-4.16,GILIYJDBJZWGBG-REOHCLBHSA-N,6999971.0,"cid is 6999971,compound_name is (S)-1,1,1-Trifluoro-2-propanol,cid_paras is 6999971,Molecular_Weight is 114.07,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 114.02924926,Monoisotopic_Mass is 114.02924926,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 57.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(O)C(F)(F)F,
+[C][C][C][C][C][Br],CCCCCBr,-0.1,YZWKKMVJZFACSU-UHFFFAOYSA-N,8057.0,This molecule is a natural product found in Fucus vesiculosus with data available.,CHEMBL155850,,
+[C][C][C][C][C][C][C][=C],CCCCCCC=C,1.92,KWKAKUADMBZCLK-UHFFFAOYSA-N,8125.0,"This molecule appears as a colorless liquid. Flash point 70 °F. Insoluble in water and less dense (at about 6 lb / gal) than water. Hence floats on water. Vapors are heavier than air and may settle in depressions. Reported to biodegrade very slowly. Used in organic synthesis, surfactants, and plasticizers.",CHEMBL1376677,,
+[C][C][=C][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][C][Ring1][#Branch1][C][Branch1][C][C][C],CC1=CC(=O)[C@@H](CC1)C(C)C,-4.51,YSTPAHQEHQSRJD-VIFPVBQESA-N,61362.0,This molecule is the (6S)-enantiomer of piperitone. It is an enantiomer of a (-)-piperitone.,CHEMBL2252746,CC1=CC(=O)C(C(C)C)CC1,
+[C][C][Branch1][C][C][O],CC(C)O,-4.74,KFZMGEQAYNKOFK-UHFFFAOYSA-N,3776.0,"Volatile, colorless liquid with a sharp musty odor like rubbing alcohol. Flash point of 53 °F. Vapors are heavier than air and mildly irritating to the eyes, nose, and throat. Density approximately 6.5 lb / gal. Used in making cosmetics, skin and hair preparations, pharmaceuticals, perfumes, lacquer formulations, dye solutions, antifreezes, soaps, window cleaners. Sold in 70% aqueous solution as rubbing alcohol., This molecule is a secondary alcohol that is propane in which one of the hydrogens attached to the central carbon is substituted by a hydroxy group. It has a role as a protic solvent. It is a secondary fatty alcohol and a secondary alcohol., An isomer of 1-propanol. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic., This molecule is an isomer of propyl alcohol with antibacterial properties. Although the exact mechanism of isopropanol's disinfecting action is not known, it might kill cells by denaturing cell proteins and DNA, interfering with cellular metabolism, and dissolving cell lipo-protein membranes. Isopropanol is used in soaps and lotions as an antiseptic., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Citrus hystrix, Malus pumila, and other organisms with data available., This molecule is an isomer of 1-propanol. It is a colorless liquid having disinfectant properties. It is used in the manufacture of acetone and its derivatives and as a solvent. Topically, it is used as an antiseptic. Small amounts of this alcohol are produced naturally by gut microbial flora.",CHEMBL582,,
+[C][C][C][C][C][C][N],CCCCCCN,-3.95,BMVXCPBXGZKUPN-UHFFFAOYSA-N,8102.0,"This molecule appears as a water-white liquid with an amine-like odor. Less dense than water and poorly soluble in water. Hence floats on water. May be toxic by inhalation, ingestion or skin absorption.",CHEMBL1320720,,
+[C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][C][O][N+1][=Branch1][C][=O][O-1],C(CO[N+](=O)[O-])CO[N+](=O)[O-],-4.8,KOSAMXZBGUIISK-UHFFFAOYSA-N,,,,O=[N+]([O-])OCCCO[N+](=O)[O-],
+[C][C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O],Cc1ccc(c(c1)C)O,-6.01,KUFFULVDNCHOFZ-UHFFFAOYSA-N,7771.0,"This molecule appears as colorless crystals or clear, dark amber liquid., This molecule is a member of the class of phenols that phenol substituted by methyl groups at positions 2 and 4. It has a role as a disinfectant and a volatile oil component. It is a member of phenols and an aromatic fungicide. It derives from a hydride of a m-xylene., This molecule is a natural product found in Apis cerana with data available.",CHEMBL29878,,13154.0
+[C][C][C][C][C][O],CCCCCO,-4.57,AMQJEAYHLZJPGS-UHFFFAOYSA-N,6276.0,"This molecule appears as a colorless liquid with a mild to moderately strong odor. Less dense than water. Flash point 91 °F. Boiling point 280 °F. Vapors heavier than air. Moderately toxic by ingestion. Vapors may irritate skin and eyes. Used as a solvent and to make other chemicals., This molecule is an alkyl alcohol that is pentane in which a hydrogen of one of the methyl groups is substituted by a hydroxy group. It has been isolated from Melicope ptelefolia. It has a role as a plant metabolite. It is an alkyl alcohol, a primary alcohol, a pentanol and a short-chain primary fatty alcohol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Zingiber mioga, Geum heterocarpum, and other organisms with data available.",CHEMBL14568,,
+[C][C][C][C@@H1][Branch1][C][C][O],CCC[C@@H](C)O,-4.39,JYVLIDXNZAXMDK-RXMQYKEDSA-N,7014876.0,"cid is 7014876,compound_name is (R)-(-)-2-Pentanol,cid_paras is 7014876,Molecular_Weight is 88.15,XLogP3 is 1.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 1,Rotatable_Bond_Count is 2,Exact_Mass is 88.088815002,Monoisotopic_Mass is 88.088815002,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 6,Formal_Charge is 0,Complexity is 27.1,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",CHEMBL45065,CCCC(C)O,
+[C][C][C][C][C@@H1][Branch1][C][C][C][C],CCCC[C@@H](C)CC,2.97,LAIUFBWHERIJIH-QMMMGPOBSA-N,12263095.0,"cid is 12263095,compound_name is (S)-3-Methylheptane,cid_paras is 12263095,Molecular_Weight is 114.23,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 4,Exact_Mass is 114.140850574,Monoisotopic_Mass is 114.140850574,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 39.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CCCCC(C)CC,
+[C][C@@H1][Branch1][P][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O],C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O,-7.0,HEFNNWSXXWATRW-JTQLQIEISA-N,39912.0,This molecule is an ibuprofen. It has a role as a non-narcotic analgesic and a non-steroidal anti-inflammatory drug. It is an enantiomer of a levibuprofen.,CHEMBL175,,
+[C][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C],CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC,-8.15,JXSJBGJIGXNWCI-MRVPVSSYSA-N,12358970.0,This molecule is a diethyl 2-[(dimethoxyphosphorothioyl)thio]succinate that is the R-enantiomer of malathion. It is an enantiomer of a (S)-malathion.,CHEMBL1200468,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,
+[C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][O],Cc1ccc(cc1C)O,-6.5,YCOXTKKNXUZSKD-UHFFFAOYSA-N,7249.0,"This molecule appears as colorless to light tan crystalline powder or solid. Odor threshold 1.2 mg/L. Taste threshold 0.05 mg/L. (NTP, 1992), This molecule is a member of the class of phenols that is phenol substituted by methyl groups at positions 3 and 4. It derives from a hydride of an o-xylene., This molecule is found in coffee and coffee products. This molecule is present in coffee. This molecule is a flavouring ingredient. This molecule belongs to the family of Meta Cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and an hydroxyl group at ring positions 1 and 3, respectively.",CHEMBL192008,,
+[C][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][Cl][O],Cc1cc(ccc1Cl)O,-6.79,CFKMVGJGLGKFKI-UHFFFAOYSA-N,1732.0,"This molecule appears as a pinkish to white crystalline solid with a phenolic odor. Melting point 64-66 °C. Shipped as a solid or in a liquid carrier. Soluble in aqueous base. Toxic by ingestion, inhalation or skin absorption. Used as an external germicide. Used as a preservative in paints and inks.",CHEMBL1230222,,
+[C][C][C][C][/C][=C][/C],CCCC/C=C/C,1.68,OTTZHAVKAVGASB-HWKANZROSA-N,639662.0,This molecule is an acyclic olefin.,,CC=CCCCC,
+[C][C][C][O][C][C][C],CCCOCCC,-1.16,POLCUAVZOMRGSN-UHFFFAOYSA-N,8114.0,This molecule appears as a colorless liquid with a strong odor. Less dense than water and slightly soluble in water. Vapors are heavier than air. In high concentrations the vapors may be narcotic.,CHEMBL3187166,,
+[C][C@@H1][C][C][C@H1][Branch1][Branch2][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][O][C][Branch1][C][C][C],C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,-3.2,NOOLISFMXDJSKH-KXUCPTDWSA-N,16666.0,"This molecule is a white crystalline solid with a peppermint odor and taste. (NTP, 1992)",CHEMBL470670,,
+[C][C][N][C][=N][C][=Branch1][#Branch2][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][S][C][N][C][Branch1][C][C][Branch1][C][C][C],CCNc1nc(nc(n1)SC)NC(C)(C)C,-6.68,IROINLKCQGIITA-UHFFFAOYSA-N,13450.0,"This molecule is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by a tert-butylamino and an ethylamino group at positions 2 and 4 respectively. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a methylthio-1,3,5-triazine and a diamino-1,3,5-triazine.",CHEMBL1234490,,
+[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C],CC(C)CC(C)(C)C,2.89,NHTMVDHEPJAVLT-UHFFFAOYSA-N,10907.0,"This molecule appears as a clear colorless liquid with a petroleum-like odor. Less dense than water and insoluble in water. Vapors are heavier than air., This molecule is an alkane that consists of pentane bearing two methyl substituents at position 2 and a single methyl substituent at position 4. It has a role as a fuel additive, a non-polar solvent and a nephrotoxin. It is an alkane and a volatile organic compound., This molecule is released to the environment through the manufacture, use, and disposal of products associated with the petroleum and gasoline industry. During an accident, 2,2,4-trimethylpentane penetrated the skin of a human which caused necrosis of the skin and tissue in the hand and required surgery. No other information is available on the acute (short-term) effects in humans. Irritation of the lungs, edema, and hemorrhage have been reported in rodents acutely exposed by inhalation and injection. No information is available on the chronic (long-term), reproductive, developmental, or carcinogenic effects of 2,2,4-trimethylpentane in humans. Kidney and liver effects have been observed in rats chronically exposed via gavage (experimentally placing the chemical in the stomach) and inhalation. EPA has not classified 2,2,4-trimethylpentane with respect to potential carcinogenicity., This molecule is a natural product found in Zingiber officinale with data available., This molecule is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (L1296)",CHEMBL1797261,,
+[C][C][C][C][C][=Branch1][C][=O][C][C][C][C],CCCCC(=O)CCCC,-2.64,WSGCRAOTEDLMFQ-UHFFFAOYSA-N,10405.0,"This molecule is a colorless to light yellow liquid. Floats on water. Freezing point is 21 °F. (USCG, 1999)",,CCCCC(=O)CCCC,
+[C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][C][C],CCCCN(CC)C(=O)SCCC,-3.64,SGEJQUSYQTVSIU-UHFFFAOYSA-N,14215.0,This molecule is a colorless to yellow liquid with aromatic odor. Non corrosive. Used as an herbicide.,CHEMBL2251585,,
+[C][C][C][C][C][C][=C],CCCCCC=C,1.66,ZGEGCLOFRBLKSE-UHFFFAOYSA-N,11610.0,This molecule appears as a colorless liquid. Insoluble in water and much less dense than water. Vapors heavier than air. Used to make other chemicals.,,C=CCCCCC,
+[C][C][Branch1][C][C][O][C][=O],CC(C)OC=O,-2.02,RMOUBSOVHSONPZ-UHFFFAOYSA-N,12257.0,"This molecule is a carboxylic ester., This molecule is a natural product found in Coffea arabica with data available.",CHEMBL3184082,,
+[C][C][Branch1][#Branch1][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C],CC(OC(=O)C)OC(=O)C,-4.97,ACKALUBLCWJVNB-UHFFFAOYSA-N,,,CHEMBL3187663,,
+[C][=C][Branch1][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][Cl],c1c(c(=O)[nH]c(=O)[nH]1)Cl,-17.74,ZFTBZKVVGZNMJR-UHFFFAOYSA-N,15758.0,This molecule is an organochlorine compound consisting of uracil having an chloro substituent at the 5-position. It is functionally related to a uracil.,CHEMBL144082,,
+[C][C][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(=C)c1ccccc1,-1.24,XYLMUPLGERFSHI-UHFFFAOYSA-N,7407.0,"This molecule appears as a colorless liquid. Insoluble in water and less dense than water. Flash point 115 °F. May be mildly toxic by ingestion, inhalation and skin absorption. Vapors may be narcotic by inhalation. Used as a solvent and to make other chemicals.",CHEMBL1344773,,
+[C][C][C][Branch1][C][C][C],CCC(C)C,2.38,QWTDNUCVQCZILF-UHFFFAOYSA-N,6556.0,"Watery colorless liquid with a gasoline-like odor. Floats on water. Flammable, irritating vapor is produced. Boiling point is 82 °F. (USCG, 1999), This molecule is an alkane that is butane substituted by a methyl group at position 2. It has a role as a refrigerant., This molecule is under investigation in clinical trial NCT00752089 (Experimental Dentifrice Remineralization/fluoride Uptake in an in Situ Model)., This molecule is an organic, branched-chain alkane with five carbon atoms., This molecule is a natural product found in Punica granatum with data available., This molecule is a hydrocarbon and one of three isomers of pentane. Pentanes are components of some fuels, such as gasoline, and are also used as specialty solvents in the laboratory. (L1287)",CHEMBL1797287,,
+[C][C][C][C][O][N+1][=Branch1][C][=O][O-1],CCCCO[N+](=O)[O-],-2.09,QQHZPQUHCAKSOL-UHFFFAOYSA-N,,,CHEMBL249809,,
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Br],c1ccc(cc1)Br,-1.46,QARVLSVVCXYDNA-UHFFFAOYSA-N,7961.0,Mobile clear colorless liquid with a pungent odor. Flash point 124 °F. Denser than water and insoluble in water. Hence sinks in water. Vapors are heavier than air. A skin irritant.,CHEMBL16068,,5751.0
+[C][C][Branch1][C][Cl][Branch1][C][Cl][Cl],CC(Cl)(Cl)Cl,-0.19,UOCLXMDMGBRAIB-UHFFFAOYSA-N,6278.0,"This molecule is a synthetic chemical that does not occur naturally in the environment. It also is known as methylchloroform, methyltrichloromethane, trichloromethylmethane, and trichloromethane. Its registered trade names are chloroethene NU® and Aerothene TT®.</p No 1,1,1-trichloroethane is supposed to be manufactured for domestic use in the United States after January 1, 2002 because it affects the ozone layer. This molecule had many industrial and household uses, including use as a solvent to dissolve other substances, such as glues and paints; to remove oil or grease from manufactured metal parts; and as an ingredient of household products such as spot cleaners, glues, and aerosol sprays.",CHEMBL16080,,
+[C][C][=Branch1][C][=C][C@H1][C][C][C][=Branch1][Branch1][=C][C][Ring1][=Branch1][C][=O],CC(=C)[C@H]1CCC(=CC1)C=O,-4.09,RUMOYJJNUMEFDD-SNVBAGLBSA-N,2724159.0,"This molecule is a natural product found in Perilla frutescens var. crispa, Valeriana officinalis, and other organisms with data available.",CHEMBL442913,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1],Cc1ccccc1[N+](=O)[O-],-3.58,PLAZTCDQAHEYBI-UHFFFAOYSA-N,6944.0,This molecule is a light yellow oily liquid with a characteristic odor of aromatic nitro compounds. Sinks in water. Derived from toluene by nitration and separation by fractional distillation. Flash point 223 °F.,CHEMBL47047,,
+[C][C][C][C][C][C][C][I],CCCCCCCI,0.27,LMHCYRULPLGEEZ-UHFFFAOYSA-N,,,,CCCCCCCI,
+[C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][Ring2][=C][Ring1][=C][C][=C][Ring1][#Branch1],c1cc2ccc3cccc4c3c2c(c1)cc4,-4.52,BBEAQIROQSPTKN-UHFFFAOYSA-N,31423.0,"This molecule is a colorless solid, solid and solutions have a slight blue fluorescence. Used in biochemical research. (EPA, 1998)",CHEMBL279564,,5745.0
+[C][C][C][C][C][Cl],CCCCCCl,-0.1,SQCZQTSHSZLZIQ-UHFFFAOYSA-N,10977.0,This molecule appears as a clear colorless to light-brown liquid with an aromatic odor. Flash point may vary from 35 to 54 °F. Less dense than water and insoluble in water. Hence floats on water. Vapors are heavier than air. Vapors may be narcotic in high concentrations.,CHEMBL348039,,
+[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C],CC(C)COC(=O)C,-2.36,GJRQTCIYDGXPES-UHFFFAOYSA-N,8038.0,"This molecule appears as a clear colorless liquid with a fruity odor. Flash point 64 °F. Less dense than water (6.2 lb / gal) and insoluble in water. Vapors are heavier than air., This molecule is the acetate ester of isobutanol. It has a role as a Saccharomyces cerevisiae metabolite. It is functionally related to an isobutanol., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Psidium guajava, Zanthoxylum schinifolium, and other organisms with data available.",CHEMBL46999,,
+[C][C][C][Branch1][C][C][Branch1][C][C][C],CCC(C)(C)C,2.51,HNRMPXKDFBEGFZ-UHFFFAOYSA-N,6403.0,"This molecule is a colorless liquid with an odor of gasoline. Less dense than water and insoluble in water. Hence floats on water. Irritating vapor. Flash point -54 °F., This molecule is an isomer of hexane. Hexane is a chemical made from crude oil. It is highly flammable, and its vapors can be explosive. Pure hexane is used in laboratories. Most of the hexane used in industry is mixed with similar chemicals called solvents. The major use for solvents containing hexane is to extract vegetable oils from crops such as soybeans. These solvents are also used as cleaning agents in the printing, textile, furniture, and shoemaking industries. Certain kinds of special glues used in the roofing and shoe and leather industries also contain hexane. Several consumer products contain hexane, such as gasoline, quick-drying glues used in various hobbies, and rubber cement. (L175)",CHEMBL142735,,86017.0
+c1cc(ccc1N)N(=O)=O,c1cc(ccc1N)N(=O)=O,-9.82,TYMLOMAKGOJONV-UHFFFAOYSA-N,7475.0,"This molecule is a yellow solid with a mild odor. Sinks in water. (USCG, 1999)",CHEMBL14282,,
+[C][O][C][=Branch1][C][=O][C][C][#N],COC(=O)CC#N,-6.72,ANGDWNBGPBMQHW-UHFFFAOYSA-N,7747.0,This molecule is an alkyl cyanoacetate ester.,CHEMBL1532013,,
+[C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][N],COc1ccc(cc1)N,-7.48,BHAAPTBBJKJZER-UHFFFAOYSA-N,7732.0,"This molecule appears as brown crystals or dark brown solid. Characteristic amine odor. (NTP, 1992), This molecule is a substituted aniline that is aniline in which the hydrogen para to the amino group has been replaced by a methoxy group. It is used as a reagent for the detection of oxidation products such as aldehydes and ketones in fats and oils. It has a role as a reagent and a genotoxin. It is a member of methoxybenzenes, a substituted aniline and a primary amino compound., This molecule is a polyphenol compound found in foods of plant origin  (A15261). This molecule belongs to the family of Anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.",CHEMBL295652,,21229.0
+[C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1],CC(C)Cc1ccccc1,0.16,KXUHSQYYJYAXGZ-UHFFFAOYSA-N,10870.0,This molecule is a clear colorless liquids with an aromatic odor. Less dense than water and insoluble in water. Vapors heavier than air.,CHEMBL195882,,116089.0
+[C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][Branch1][O][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][Cl][Cl],c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl,-2.16,MTLMVEWEYZFYTH-UHFFFAOYSA-N,37247.0,"This molecule is one of 209 polychlorinated biphenyls (PCBs). PCBs are a group of synthetic organic compounds with 1-10 chlorine atoms attached to biphenyl. They were manufactured as commercial mixtures but banned in the 1970's because they were found to bioaccumulate and cause harmful health effects. However, PCBs do not break down readily and are still found in the environment. (L4)",CHEMBL1797263,,
+[C][N],CN,-4.55,BAVYZALUXZFZLV-UHFFFAOYSA-N,6329.0,"This molecule appears as a colorless gas or a liquid. Pungent fishy odor resembling odor of ammonia. The liquid boils at 20.3 °F hence vaporizes rapidly when unconfined. Vapors are heavier than air and may collect in low-lying areas. Easily ignited under most conditions. Under prolonged exposure to intense heat the containers may rupture violently and rocket. Used for making pharmaceuticals, insecticides, paint removers, surfactants, rubber chemicals.",CHEMBL43280,,
+[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][Cl],c1ccc(c(c1)O)Cl,-4.55,ISPYQTSUDJAMAB-UHFFFAOYSA-N,7245.0,"This molecule appears as a colorless to amber liquid with an unpleasant, penetrating odor. Density 1.265 g / cm3. Sinks in water and slowly dissolves. Freezing point 7 °C (46 °F). Boiling point 175 °C (347 °F).",CHEMBL108877,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][Ring1][N][=O][N],c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N,-11.53,XOGPDSATLSAZEK-UHFFFAOYSA-N,8341.0,"This molecule appears as red needle-like crystals or dark brown granular solid. (NTP, 1992)",CHEMBL84685,,49722.0
+[C][=Branch1][Ring1][=C][\Cl][\Cl],C(=C\Cl)\Cl,-1.17,KFUSEUYYWQURPO-UPHRSURJSA-N,643833.0,This molecule appears as a clear colorless liquid with an ether-like odor. Flash point 36-39 °F. Denser than water and insoluble in water. Vapors heavier than air. Used in the making of perfumes.,CHEMBL1441128,,
+[C][C][C][C][C][=Branch1][C][=O][C],CCCCC(=O)C,-3.28,QQZOPKMRPOGIEB-UHFFFAOYSA-N,11583.0,"This molecule is also known as methyl n-butyl ketone, MBK, or propyl acetone. It is a clear, colorless liquid with a sharp odor. It dissolves very easily in water, and can evaporate easily into the air as a vapor. It was used in the past in paint and paint thinner, to make other chemical substances, and to dissolve oils and waxes. It is no longer made or used in the United States because it has harmful health effects. It is formed as a waste product resulting from industrial activities such as making wood pulp and producing gas from coal, and in oil shale operations., This molecule appears as a clear colorless liquid. Flash point 95 °F. Less dense than water. Vapors heavier than air., This molecule is a ketone., This molecule is a natural product found in Origanum minutiflorum, Syzygium aromaticum, and other organisms with data available., This molecule is a volatile organic compound. This molecule is occasionally found as a volatile component of normal human biofluids. This molecule is an hexacarbon solvent; the neurotoxicity of hexacarbon solvents has become apparent and an extensive literature has already developed as a result of the clinical and epidemiological implications of the human disease. The main neurological disorders associated with chronic volatile substance are peripheral neuropathy, cerebellar disease, chronic encephalopathy and dementia. Apart from peripheral neuropathy, the clinical features are non-specific, evidence for solvent-related toxicity is in most cases circumstantial and there is no clear dose/response relationship. (A7698, A7699, A7700).",CHEMBL195861,,
+[C][Branch1][Branch2][C][O][N+1][=Branch1][C][=O][O-1][O][N+1][=Branch1][C][=O][O-1],C(CO[N+](=O)[O-])O[N+](=O)[O-],-5.73,UQXKXGWGFRWILX-UHFFFAOYSA-N,40818.0,"This molecule is a colorless to yellow, oily odorless liquid with a sweetish taste. Mp: -22 °C; bp: explodes at 114 °C. Density: 1.49 g cm-3. Soluble in water (23.3 g/L H2O) at 25 °C). Very soluble in ethanol and in ether. Used as an explosive ingredient in dynamite along with nitroglycerine. Toxic; can penetrate the skin.",,O=[N+]([O-])OCCO[N+](=O)[O-],
+[C][=C][C][=C][Branch1][Branch2][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][F],c1ccc(c(c1)O)F,-5.29,HFHFGHLXUCOHLN-UHFFFAOYSA-N,9707.0,This molecule appears as liquid or crystalline solid melting at 14-16 °C. Corrosive. Density 1.246 g / cm3.,CHEMBL224144,,
+[C][C][=C][Branch2][Ring1][Branch2][N][=C][Branch1][#C][N][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][N][Branch1][C][C][C][C],Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C,-9.41,YFGYUFNIOHWBOB-UHFFFAOYSA-N,31645.0,"This molecule is an aminopyrimidine that is N,N,4,5-tetramethylpyrimidin-2-amine substituted by a (dimethylcarbamoyl)oxy group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an agrochemical, an environmental contaminant, a xenobiotic and an insecticide. It is a carbamate ester, an aminopyrimidine and a tertiary amino compound. It is functionally related to a dimethylcarbamic acid.",CHEMBL1870931,,
+[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1],C=Cc1ccccc1,-1.24,PPBRXRYQALVLMV-UHFFFAOYSA-N,7501.0,"This molecule is primarily a synthetic chemical. It is also known as vinylbenzene, ethenylbenzene, cinnamene, or phenylethylene. It's a colorless liquid that evaporates easily and has a sweet smell. It often contains other chemicals that give it a sharp, unpleasant smell. It dissolves in some liquids but doesn't dissolve easily in water. Billions of pounds are produced each year to make products such as rubber, plastic, insulation, fiberglass, pipes, automobile parts, food containers, and carpet backing. Most of these products contain styrene linked together in a long chain (polystyrene) as well as unlinked styrene. Low levels of styrene also occur naturally in a variety of foods such as fruits, vegetables, nuts, beverages, and meats.",CHEMBL285235,,
+[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C],CCOP(=O)(OCC)OCC,-7.5,DQWPFSLDHJDLRL-UHFFFAOYSA-N,6535.0,"This molecule appears as a colorless, corrosive liquid. Combustible. Slowly dissolves in water and sinks in water. Severely irritates skin, eyes and mucous membranes.",CHEMBL1236251,,
+[C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O],C(C(F)(F)F)O,-4.31,RHQDFWAXVIIEBN-UHFFFAOYSA-N,6409.0,"This molecule is a fluoroalcohol. It is functionally related to an ethanol., A non-aqueous co-solvent that serves as tool to study protein folding. It is also used in various pharmaceutical, chemical and engineering applications.",CHEMBL116675,,
+[C][C][C][C][O][C][C@H1][Branch1][C][C][O],CCCCOC[C@H](C)O,-5.73,RWNUSVWFHDHRCJ-ZETCQYMHSA-N,21210.0,This molecule is a natural product found in Cedronella canariensis with data available.,CHEMBL1903014,CCCCOCC(C)O,
+[C][C][C][O],CCCO,-4.85,BDERNNFJNOPAEC-UHFFFAOYSA-N,1031.0,"This molecule appears as a clear colorless liquid with a sharp musty odor like rubbing alcohol. Flash point 53-77 °F. Autoignites at 700 °F. Vapors are heavier than air and mildly irritate the eyes, nose, and throat. Density approximately 6.5 lb / gal. Used in making cosmetics, skin and hair preparations, pharmaceuticals, perfumes, lacquer formulations, dye solutions, antifreezes, rubbing alcohols, soaps, window cleaners, acetone and other chemicals and products., This molecule is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite. It is a short-chain primary fatty alcohol and a member of propan-1-ols., This molecule is used as a solvent and chemical intermediate., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Aloe africana, Cichorium endivia, and other organisms with data available.",CHEMBL14687,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C],Cc1ccccc1C,-0.9,CTQNGGLPUBDAKN-UHFFFAOYSA-N,7237.0,"This molecule appears as a colorless watery liquid with a sweet odor. Less dense than water. Insoluble in water. Irritating vapor. (USCG, 1999), This molecule is a xylene substituted by methyl groups at positions 1 and 2., This molecule is a natural product found in Psidium guajava, Juglans nigra, and other organisms with data available., This molecule is an aromatic hydrocarbon based on benzene with two methyl substituents. It is a isomer of xylene. Xylene occurs naturally in petroleum and coal tar, and is major component of gasoline and fuel oil. Xylene is used mainly as a solvent and in the printing, rubber, and leather industries. This molecule is largely used in the production of phthalic anhydride, and is generally extracted by distillation from a mixed xylene stream in a plant primarily designed for p-xylene production. Contrary to popular belief, a series of switch condensers is required, and not a complicated setup of distillation columns that never work (L938, T10, L165). It can cause irritation eyes, skin, nose, throat; dizziness, excitement, drowsiness, incoordination, staggering gait; corneal vacuolization; anorexia, nausea, vomiting, abdominal pain; dermatitis. The targets of this compound are eyes, skin, respiratory system, central nervous system, gastrointestinal tract, blood, liver, kidneys.",CHEMBL45005,,22295.0
+[C][C][Branch1][C][C][Branch1][C][C][C],CC(C)(C)C,2.51,CRSOQBOWXPBRES-UHFFFAOYSA-N,10041.0,"May liquefy in cool or cold weather. Less dense than water. Insoluble in water but soluble in alcohol. Under prolonged exposure to fire or heat, the containers may rupture violently and rocket., This molecule is an alkane., This molecule is a hydrocarbon and one of three isomers of pentane. Pentanes are components of some fuels, such as gasoline, and are also used as specialty solvents in the laboratory. (L1287)",,CC(C)(C)C,
+[C][C][C][C][#C],CCCC#C,0.01,IBXNCJKFFQIKKY-UHFFFAOYSA-N,12309.0,"CID is 12309,compound_name is 1-Pentyne,cid_paras is 12309,Molecular_Weight is 68.12,XLogP3 is 2.0,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 1,Exact_Mass is 68.062600255,Monoisotopic_Mass is 68.062600255,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 5,Formal_Charge is 0,Complexity is 44.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Colorlessliquid;Notmiscibleordifficulttomixinwater;[MSDSonline]"",""Markup"":[{""Start"":54,""Length"":5,""URL"":""https://pubchem.ncbi.nlm.nih.gov/compound/water"",""Type"":""PubChemInternalLink"",""Extra"":""CID-962",CHEMBL16262,,
+[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O],c1ccc2c(c1)C(=O)NC2=O,-9.61,XKJCHHZQLQNZHY-UHFFFAOYSA-N,6809.0,"This molecule is a white to light tan powder. Slightly acidic. (NTP, 1992)",CHEMBL277294,,7113.0
+[C][C][C][C][I],CCCCI,-0.25,KMGBZBJJOKUPIA-UHFFFAOYSA-N,10962.0,"This molecule is a natural product found in Mastocarpus stellatus, Fucus vesiculosus, and other organisms with data available.",,CCCCI,
+[C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][O],Cc1ccc(cc1)O,-6.13,IWDCLRJOBJJRNH-UHFFFAOYSA-N,2879.0,"This molecule is a colorless solid with a tar like odor. Sinks and mixes slowly with water. (USCG, 1999), This molecule is a cresol that consists of toluene substituted by a hydroxy group at position 4. It is a metabolite of aromatic amino acid metabolism produced by intestinal microflora in humans and animals. It has a role as a uremic toxin, a human metabolite and an Escherichia coli metabolite., This molecule is a metabolite found in or produced by Escherichia coli (strain K12, MG1655)., This molecule is a natural product found in Podocarpus fasciculus, Artemisia macrocephala, and other organisms with data available., This molecule is a phenol. It is a partially lipophilic moiety which strongly binds to plasma protein (close to 100%) under normal conditions. p-Cresol is metabolized through conjugation, mainly sulphation and glucuronization, but removal of the unconjugated p-cresol is, at least in part, via the urine. Therefore it is not surprising that this compound, together with several other phenoles, is retained when the kidneys fail. P-Cresol is an end-product of protein breakdown, and an increase of the nutritional protein load in healthy individuals results in enhanced generation and urinary excretion. The serum p-cresol concentration in uremic patients can be decreased by changing to a low-protein diet. p-Cresol is one of the metabolites of the amino acid tyrosine, and to a certain extent also of phenylalanine, which are converted to 4-hydroxyphenylacetic acid by intestinal bacteria, before being decarboxylated to p-cresol (putrefaction). The main contributing bacteria are aerobes (mainly enterobacteria), but to a certain extent also anaerobes play a role (mainly Clostridium perfringens). In uremia, modifications in the intestinal flora result in the specific overgrowth of bacteria that are specific p-cresol producers. The administration of antibiotics reduces urinary excretion of p-cresol, as a result of the liquidation of the producing bacteria. Environmental factors might also contribute. The liver cytochrome P450 metabolizes toluene to benzyl alcohol, but also to o-cresol and p-cresol. Toluene is not only used industrially, but it is also the most widely abusively inhaled solvent. Furthermore, p-cresol is a metabolite of menthofuran, one of the metabolites of R-(+)-pulegone, which is found in extracts from the plants Mentha pulegium and Hedeoma pulegioides, commonly known as pennyroyal oil and pennyroyal tea. These extracts are popular as unconventional herbal therapeutic agents and are applied as abortiva, diaphoretics, emmenagogues, and psychedelic drugs. Pennyroyal oil is extensively used for its pleasant mint-like smell in the flavoring industry. The toxicity of pennyroyal oil and menthofuran is well known. Another compound used in traditional medicine, especially in Japan, which is a precursor of p-cresol is wood tar creosote. p-Cresol has been reported to affect several biochemical, biological and physiological functions: (i) it diminishes the oxygen uptake of rat cerebral cortex slices; (ii) it increases the free active drug concentration of warfarin and diazepam; (iii) it has been related to growth retardation in the weanling pig; (iv) it alters cell membrane permeability, at least in bacteria; (v) it induces LDH leakage from rat liver slices; (vi) it induces susceptibility to auditive epileptic crises; and (vii) it blocks cell K+ channels. (A7723). p-Cresol is a uremic toxin that is at least partially removed by peritoneal dialysis in haemodialysis patients, and has been involved in the progression of renal failure. (MID: 11169029). At concentrations encountered during uremia, p-cresol inhibits phagocyte function and decreases leukocyte adhesion to cytokine-stimulated endothelial cells. (A3274).",CHEMBL16645,,
+[C][C][Branch1][C][C][I],CC(C)I,-0.46,FMKOJHQHASLBPH-UHFFFAOYSA-N,,,,CC(C)I,
+[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O],COc1ccccc1O,-5.94,LHGVFZTZFXWLCP-UHFFFAOYSA-N,460.0,"This molecule appears as colorless to amber crystals or liquid. Density (of solid) 1.129 g / cm3. Solidifies at 28 °C (82.4 °F), but may remain liquid for a long time even at a much lower temperature. Slightly water soluble. Soluble in aqueous sodium hydroxide. Used medicinally as an expectorant. Used, because of its anti-oxidant properties, as an anti-skinning agent for paints., This molecule is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It is functionally related to a catechol., This molecule is an agent thought to have disinfectant properties and used as an expectorant. This molecule is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. This molecule is also present in wood smoke, as a product of pyrolysis of lignin. This molecule has been found in the urine of patients with neuroblastoma and pheochromocytoma., This molecule is a metabolite found in or produced by Saccharomyces cerevisiae., This molecule is a natural product found in Verbascum lychnitis, Castanopsis cuspidata, and other organisms with data available., This molecule is a phenolic compound with a methoxy group and is the monomethyl ether of catechol. This molecule is readily oxidized by the heme iron of peroxidases including the peroxidase of cyclooxygenase (COX) enzymes. It therefore serves as a reducing co-substrate for COX reactions. This molecule is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. It is a yellowish aromatic oil that is now commonly derived from guaiacum or wood creosote. It is used medicinally as an expectorant, antiseptic, and local anesthetic. This molecule is used in traditional dental pulp sedation, and has the property of inducing cell proliferation; guaiacol is a potent scavenger of reactive oxygen radicals and its radical scavenging activity may be associated with its effect on cell proliferation. This molecule is also used in the preparation of synthetic vanillin. This molecule is also present in wood smoke, as a product of pyrolysis of lignin. This molecule has been found in the urine of patients with neuroblastoma and pheochromocytoma. (A3556, A3559).",CHEMBL13766,,
+[C][C][C][=C][C][Ring1][Branch1],C1CC=CC1,0.56,LPIQUOYDBNQMRZ-UHFFFAOYSA-N,8882.0,"This molecule appears as a colorless liquid. Less dense than water and insoluble in water. Flash point below 0 °F. Vapors heavier than air. Inhalation of high concentrations may be narcotic. Used to make rubber and plastics., This molecule is a cycloalkene that is cyclopentane having one endocyclic double bond., This molecule is a natural product found in Trichoderma harzianum with data available.",CHEMBL1797299,,
+[C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O],C[C@H](C(F)(F)F)O,-4.2,GILIYJDBJZWGBG-UWTATZPHSA-N,6993809.0,"cid is 6993809,compound_name is (2R)-1,1,1-trifluoropropan-2-ol,cid_paras is 6993809,Molecular_Weight is 114.07,XLogP3 is 0.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 0,Exact_Mass is 114.02924926,Monoisotopic_Mass is 114.02924926,Topological_Polar_Surface_Area is 20.2,""Unit"":""Ų"",Heavy_Atom_Count is 7,Formal_Charge is 0,Complexity is 57.7,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 1,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes",,CC(O)C(F)(F)F,
+[C][C][C][N],CCCN,-4.39,WGYKZJWCGVVSQN-UHFFFAOYSA-N,7852.0,This molecule appears as a clear colorless liquid with an ammonia-like odor. Flash point -35 °F. Less dense than water and soluble in water. Vapors are heavier than air. Produces toxic oxides of nitrogen during combustion. Used in chemical analysis and to make other chemicals.,CHEMBL14409,,
+[C][=C][C][=C][Branch1][N][C][=Branch1][Ring2][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][O],c1ccc(c(c1)[N+](=O)[O-])O,-4.58,IQUPABOKLQSFBK-UHFFFAOYSA-N,6947.0,"This molecule is a yellow solid. Sinks in and mixes slowly with water. (USCG, 1999)",CHEMBL14205,,
+[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1],Cc1cccc2c1cccc2,-2.44,QPUYECUOLPXSFR-UHFFFAOYSA-N,7002.0,"This molecule appears as bluish-brown oil or a clear yellow liquid. Coal tar or mothball odor. (NTP, 1992)",CHEMBL383808,,
+[C][=Branch2][Ring1][Branch1][=C][Branch1][P][C][=Branch1][=N][=C][Branch1][=Branch2][C][=Branch1][Branch1][=C][Ring1][=Branch1][Cl][Cl][Cl][Cl][Cl][Cl],c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,-2.33,CKAPSXZOOQJIBF-UHFFFAOYSA-N,8370.0,"This molecule was widely used as a pesticide to protect the seeds of onions and sorghum, wheat, and other grains against fungus until 1965. It was also used to make fireworks, ammunition, and synthetic rubber. Currently, there are no commercial uses of hexachlorobenzene in the United States. This molecule is a white crystalline solid that is not very soluble in water. It does not occur naturally in the environment. It is formed as a by-product while making other chemicals, in the waste streams of chloralkali and wood-preserving plants, and when burning municipal waste.",CHEMBL228514,,
+[C][C][C][C][C][/C][=C][/C][=O],CCCCC/C=C/C=O,-3.43,LVBXEMGDVWVTGY-VOTSOKGWSA-N,5283324.0,This molecule is the (E)-isomer of oct-2-enal. It has a role as an antifungal agent and a volatile oil component.,CHEMBL448058,,
+[C][C][C][C][C][C][C][#C],CCCCCCC#C,0.71,UMIPWJGWASORKV-UHFFFAOYSA-N,12370.0,"CID is 12370,compound_name is 1-Octyne,cid_paras is 12370,Molecular_Weight is 110.2,XLogP3 is 3.5,Hydrogen_Bond_Donor_Count is 0,Hydrogen_Bond_Acceptor_Count is 0,Rotatable_Bond_Count is 4,Exact_Mass is 110.109550447,Monoisotopic_Mass is 110.109550447,Topological_Polar_Surface_Area is 0,""Unit"":""Ų"",Heavy_Atom_Count is 8,Formal_Charge is 0,Complexity is 73.3,Isotope_Atom_Count is 0,Defined_Atom_Stereocenter_Count is 0,Undefined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Undefined_Bond_Stereocenter_Count is 0,Covalently_Bonded_Unit_Count is 1,Compound_Is_Canonicalized is Yes,Physical_Description is Clearcolorlessliquid;[AldrichMSDS]",,C#CCCCCCC,
+[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][=C][C][=Branch1][=N][=N][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][Branch1][C][C][C][C],CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C,-6.48,FHIVAFMUCKRCQO-UHFFFAOYSA-N,3017.0,"This molecule is the common name of an organophosphorus pesticide used to control pest insects in soil, on ornamental plants, and on fruit and vegetable field crops. It was formerly used as the active ingredient in household and garden products used to control pests such as flies, fleas, and cockroaches. This molecule is a synthetic chemical, it does not occur naturally in the environment. Pure diazinon is colorless and practically odorless oil. Preparations used in agriculture and by exterminators contain 85-90% diazinon and appear as a pale to dark-brown liquid. This molecule preparations sold in the past for home and garden use contained 1-5% diazinon in a liquid or as solid granules. Most diazinon used is in liquid form, but it is possible to be exposed to the solid form. This molecule does not dissolve easily in water and does not burn easily.",CHEMBL388560,,141808.0
+[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C],CCCCCCCC(=O)OC,-2.04,JGHZJRVDZXSNKQ-UHFFFAOYSA-N,8091.0,This molecule appears as a colorless liquid. Insoluble in water and about the same density as water. Used to make other chemicals.,CHEMBL3183908,,
+[C][C][C][N][C][Ring1][Branch1],C1CCNC1,-5.48,RWRDLPDLKQPQOW-UHFFFAOYSA-N,31268.0,This molecule appears as a colorless to pale yellow liquid with an ammonia-like odor. Vapors heavier than air. Produces toxic oxides of nitrogen during combustion.,CHEMBL22830,,
+[C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][=O][O],c1cc(ccc1C=O)O,-8.83,RGHHSNMVTDWUBI-UHFFFAOYSA-N,126.0,"This molecule is a hydroxybenzaldehyde that is benzaldehyde substituted with a hydroxy group at position C-4. It has a role as a plant metabolite, a mouse metabolite and an EC 1.14.17.1 (dopamine beta-monooxygenase) inhibitor.",CHEMBL14193,,
+[C][C][C][C][C][C][C][Cl],CCCCCCCCl,0.29,DZMDPHNGKBEVRE-UHFFFAOYSA-N,12371.0,This molecule is a colorless liquid. Insoluble in water.,CHEMBL1797136,,
+[C][C][O][C][C][O][Ring1][=Branch1],C1COCCO1,-5.06,RYHBNJHYFVUHQT-UHFFFAOYSA-N,31275.0,"This molecule is a clear liquid that easily dissolves in water. It is used primarily as a solvent in the manufacture of chemicals and as a laboratory reagent; 1,4-dioxane also has various other uses that take advantage of its solvent properties. This molecule is a trace contaminant of some chemicals used in cosmetics, detergents, and shampoos. However, manufacturers now reduce 1,4-dioxane from these chemicals to low levels before these chemicals are made into products used in the home., This molecule appears as a clear colorless liquid with a faint ethereal odor. Flash point 55 °F. Slightly denser than water and soluble in water. Vapors heavier than air. Susceptible to autooxidation to form peroxides., This molecule is a dioxane with oxygen atoms at positions 1 and 4. It has a role as a non-polar solvent, a carcinogenic agent and a metabolite. It is a volatile organic compound and a dioxane., This molecule is used as a solvent. Acute (short-term) inhalation exposure to high levels of 1,4-dioxane has caused vertigo, drowsiness, headache, anorexia and irritation of the eyes, nose, throat, and lungs in humans. It may also irritate the skin. Damage to the liver and kidneys has been observed in rats chronically (long-term) exposed in their drinking water. In three epidemiologic studies on workers exposed to 1,4-dioxane, the observed number of cancer cases did not differ from the expected cancer deaths. Tumors have been observed in orally exposed animals. EPA has classified 1,4-dioxane as a Group B2, probable human carcinogen., This molecule is a synthetic, volatile, colorless liquid that is miscible with water, most organic solvents, aromatic hydrocarbons and oils. It is used primarily as a stabilizer in chlorinated solvents. This molecule is also used as a solvent for numerous commercial products and as a wetting/dispersing agent in textile processing. In research, it is used in certain biological procedures such as liquid scintillation counting and the preparation of histological sections for microscopic examination. The primary routes of potential human exposure to 1,4-dioxane are inhalation, ingestion and dermal contact. Acute exposure to low levels of 1,4-dioxane vapors causes eye and nose irritation. Exposure to very high levels of these vapors can result in liver and kidney damage and death. It is reasonably anticipated to be a human carcinogen. (NCI05), This molecule is a natural product found in Zingiber mioga and Opuntia ficus-indica with data available., This molecule is used as a solvent in the manufacture of other chemicals and as a laboratory reagent. It is a trace contaminant of some chemicals used in cosmetics, detergents, and shampoos. (L1189)",CHEMBL453716,,