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UDP-N-acetylmuraminate is a pyrimidine nucleotide-sugar. | CC(C(=O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C |
1-(5-O-Phosphonopentofuranosyl)-2,4(1H,3H)-pyrimidinedione is a pyrimidine ribonucleoside monophosphate. | C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O |
Uracil is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one. | C1=CNC(=O)NC1=O |
7,9-dihydro-1H-purine-2,6,8(3H)-trione is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a tautomer of a 2,6-dihydroxy-7,9-dihydro-8H-purin-8-one, a 9H-purine-2,6,8-triol, a 7H-purine-2,6,8-triol, a 1H-purine-2,6,8-triol and a 5,7-dihydro-1H-purine-2,6,8(9H)-trione. | C12=C(NC(=O)N1)NC(=O)NC2=O |
Urea is a carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O). It has a role as a flour treatment agent, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a fertilizer. It is a monocarboxylic acid amide and a one-carbon compound. It is functionally related to a carbonic acid. It is a tautomer of a carbamimidic acid. | C(=O)(N)N |
Spongouridin is a pyrimidine nucleoside. | C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O |
Uroporphyrinogen III is a uroporphyrinogen. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a uroporphyrinogen III(8-). | C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O |
Valine is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate. | CC(C)C(C(=O)O)N |
Vanillin is a member of the class of benzaldehydes carrying methoxy and hydroxy substituents at positions 3 and 4 respectively. It has a role as a plant metabolite, an anti-inflammatory agent, a flavouring agent, an antioxidant and an anticonvulsant. It is a member of phenols, a monomethoxybenzene and a member of benzaldehydes. | COC1=C(C=CC(=C1)C=O)O |
MK-8 is a vitamin K. | CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C |
9H-xanthine is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has a role as a Saccharomyces cerevisiae metabolite. It is a tautomer of a 7H-xanthine. | C1=NC2=C(N1)C(=O)NC(=O)N2 |
Ribulose 1,5 bisphosphate is a phospho sugar. | C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O |
1-piperideine-2-carboxylic acid is a piperidinemonocarboxylic acid. It is a conjugate acid of a 1-piperideine-2-carboxylate. It is a tautomer of a 1-piperideine-2-carboxylic acid zwitterion. | C1CCN=C(C1)C(=O)O |
Isopentenyl diphosphate is a prenol phosphate comprising 3-methylbut-3-en-1-ol having an O-diphosphate substituent. It has a role as an epitope, a phosphoantigen, an antioxidant, an antigen, an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of an isopentenyl diphosphate(3-). | CC(=C)CCOP(=O)(O)OP(=O)(O)O |
1-pyrroline-5-carboxylic acid is a 1-pyrrolinecarboxylic acid that is 1-pyrroline in which one of the hydrogens at position 5 is replaced by a carboxy group. It is a conjugate acid of a 1-pyrroline-5-carboxylate. | C1CC(N=C1)C(=O)O |
Isocitric acid is a tricarboxylic acid that is propan-1-ol with a hydrogen at each of the 3 carbon positions replaced by a carboxy group. It has a role as a fundamental metabolite. It is a tricarboxylic acid and a secondary alcohol. It is a conjugate acid of an isocitrate(1-). | C(C(C(C(=O)O)O)C(=O)O)C(=O)O |
Catechin is members of the class of hydroxyflavan that have a flavan-3-ol skeleton and its substituted derivatives. | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O |
3-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane is an alkaloid. | C1CC2C(CC1N2)C3=CN=C(C=C3)Cl |
2-amino-5-phosphonopentanoic acid is the 5-phosphono derivative of 2-aminopentanoic acid; acts as an N-methyl-D-aspartate receptor antagonist. It has a role as a NMDA receptor antagonist. It is functionally related to a phosphonic acid and a 2-aminopentanoic acid. | C(CC(C(=O)O)N)CP(=O)(O)O |
9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is a benzazepine. | C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3 |
7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol is a member of tetralins. | CCCN(CCC)C1CCC2=C(C1)C=C(C=C2)O |
8-OH-DPAT is a tetralin substituted at positions 1 and 7 by hydroxy and dipropylamino groups respectively It has a role as a serotonergic antagonist. It is a member of tetralins, a member of phenols and a tertiary amino compound. It derives from a hydride of a tetralin. | CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O |
9-chloro-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol is a benzazepine. | C=CCN1CCC2=C(C(=C(C=C2C(C1)C3=CC=CC=C3)O)O)Cl |
2-(4-iodo-2,5-dimethoxyphenyl)-1-methylethylamine is an organoiodine compound that is amphetamine bearing two methoxy substituents at positions 2 and 5 as well as an iodo substituent at position 4. It is an organoiodine compound, a dimethoxybenzene and a member of amphetamines. It is functionally related to an amphetamine. | CC(CC1=CC(=C(C=C1OC)I)OC)N |
Ibotenic acid is a non-proteinogenic alpha-amino acid. It has a role as a neurotoxin. | C1=C(ONC1=O)C(C(=O)O)N |
Gallopamil is a member of benzenes and an organic amino compound. | CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC |
SKF-10,047 is an organic heterotricyclic compound that is metazocine in which the methyl group at the N-position is replaced by an allyl group. It has a role as an opioid analgesic and an opioid receptor antagonist. It is an organic heterotricyclic compound, a tertiary amino compound, an olefinic compound and an organic hydroxy compound. | CC1C2CC3=C(C1(CCN2CC=C)C)C=C(C=C3)O |
Niguldipine is a diarylmethane. | CC1=C(C(C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC |
Normetanephrine is a catecholamine. | COC1=C(C=CC(=C1)C(CN)O)O |
Clorotepine is a dibenzothiepine. | CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl |
6-[2-phenylethyl(propyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol is a member of tetralins. | CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=CC=C3O |
N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepine-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1, an allyl substituent at position 3 and two hydroxy substituents at positions 7 and 8. Selective dopamine D1-like receptor partial agonist (IC50 values are 19.7 and 2425 nM for binding to D1-like and D2-like receptors respectively). Centrally active following systemic administration in vivo. It has a role as a dopamine agonist. It is a benzazepine, a member of catechols and a tertiary amino compound. It is a conjugate acid of a N-allyl-1-phenyl-2,3,4,5-tetrahydro-3-benzazepinium-7,8-diol(1+). | C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O |
1-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol is a benzazepine that is 2,3,4,5-tetrahydro-3-benzazepine bearing a phenyl substituent at position 1 and two hydroxy substituents at positions 7 and 8. It is a benzazepine, a member of catechols and a secondary amino compound. | C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3 |
8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol is a benzazepine. | CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br |
Vanillylmandelic acid is an aromatic ether that is the 3-O-methyl ether of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is an aromatic ether, a 2-hydroxy monocarboxylic acid and a member of phenols. It is functionally related to a mandelic acid. It is a conjugate acid of a vanillylmandelate. | COC1=C(C=CC(=C1)C(C(=O)O)O)O |
Flavan-3,3',4',5,5',7-hexol is a hydroxyflavan that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a secondary alcohol and a polyphenol. | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O |
P-menthan-3-ol is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has a role as a volatile oil component. It is a p-menthane monoterpenoid and a secondary alcohol. | CC1CCC(C(C1)O)C(C)C |
Perillic acid is an alpha,beta-unsaturated monocarboxylic acid and a cyclohexenecarboxylic acid. It has a role as an antineoplastic agent, a human metabolite and a mouse metabolite. It is a conjugate acid of a perillate. | CC(=C)C1CCC(=CC1)C(=O)O |
5-propyl-1,4,4a,6,7,8,8a,9-octahydropyrazolo[3,4-g]quinoline is an aralkylamine. | CCCN1CCCC2C1CC3=C(C2)NN=C3 |
L-trans-alpha-Amino-2-carboxycyclopropaneacetic acid is an alpha-amino acid. | C1C(C1C(=O)O)C(C(=O)O)N |
6,14-Dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid is a cembrane diterpenoid. | CC1=CCCC(=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C)C(=O)O |
5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate is a catechin. | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
Mandelic acid is a 2-hydroxy monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxyl groups. It has a role as an antibacterial agent and a human xenobiotic metabolite. It is a 2-hydroxy monocarboxylic acid and a member of benzenes. It is functionally related to an acetic acid. It is a conjugate acid of a mandelate. | C1=CC=C(C=C1)C(C(=O)O)O |
4-[amino(carboxy)methyl]-2-hydroxybenzoic acid is a hydroxybenzoic acid. It is functionally related to a salicylic acid. | C1=CC(=C(C=C1C(C(=O)O)N)O)C(=O)O |
2-(6-methoxy-2-naphthalenyl)propanoic acid is a member of naphthalenes. | CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O |
Atrolactic acid is a 2-hydroxy monocarboxylic acid. | CC(C1=CC=CC=C1)(C(=O)O)O |
1,1-dimethyl-4-phenylpiperazin-1-ium is a member of piperazines. | C[N+]1(CCN(CC1)C2=CC=CC=C2)C |
1,10-phenanthroline is a phenanthroline. It has a role as an EC 3.4.19.3 (pyroglutamyl-peptidase I) inhibitor and an EC 2.7.1.1 (hexokinase) inhibitor. | C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1 |
Anthrapurpurin is a trihydroxyanthraquinone. | C1=CC2=C(C=C1O)C(=O)C3=C(C2=O)C=CC(=C3O)O |
1,2-didecanoylglycerol is a 1,2-diglyceride and a decanoate ester. | CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC |
1,2-dimethylhydrazine is a member of the class of hydrazines that is hydrazine in which one of the hydrogens attached to each nitrogen is replaced by a methyl group. A powerful DNA alkylating agent and carcinogen, it is used to induce colon cancer in laboratory rats and mice. It has a role as a carcinogenic agent and an alkylating agent. It is a conjugate base of a 1,2-dimethylhydrazine(2+). | CNNC |
DPCPX is an oxopurine that is 7H-xanthine substituted at positions 1 and 3 by propyl groups and at position 8 by a cyclohexyl group. It has a role as an adenosine A1 receptor antagonist and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is functionally related to a 7H-xanthine. | CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3 |
Isoquinoline-1,5-diol is an isoquinolinol that is isoquinoline in which the hydrogens at positions 1 and 5 are replaced by hydroxy groups. It has a role as an EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. | C1=CC2=C(C=CNC2=O)C(=C1)O |
1-(1-naphthalenyl)piperazine is a N-arylpiperazine. | C1CN(CCN1)C2=CC=CC3=CC=CC=C32 |
PK-11195 is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 1-(2-chlorophenyl)isoquinoline-3-carboxylic acid with the amino group of sec-butylmethylamine It has a role as an antineoplastic agent. It is a member of isoquinolines, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes. | CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl |
1-(2-methoxyphenyl)piperazine is a member of piperazines. | COC1=CC=CC=C1N2CCNCC2 |
N-(3-chlorophenyl)-4-phenyl-1-phthalazinamine is a ring assembly and a member of pyridazines. | C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=CC=C4)Cl |
M-Chlorophenylbiguanide is a member of monochlorobenzenes and a member of biguanides. | C1=CC(=CC(=C1)Cl)N=C(N)N=C(N)N |
1-(3-chlorophenyl)piperazine is a N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has a role as a drug metabolite, a serotonergic agonist, an environmental contaminant and a xenobiotic. It is a N-arylpiperazine and a member of monochlorobenzenes. | C1CN(CCN1)C2=CC(=CC=C2)Cl |
1-[2-(trifluoromethyl)phenyl]imidazole is a member of imidazoles. | C1=CC=C(C(=C1)C(F)(F)F)N2C=CN=C2 |
3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide is a 1,2-diacyl-sn-glycero-3-phosphocholine. | CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C |
1-amino-1-cyclohexanecarboxylic acid is an alpha-amino acid that is cyclohexanecarboxylic acid substituted by an amino group at position 1. It is functionally related to a cyclohexanecarboxylic acid. | C1CCC(CC1)(C(=O)O)N |
8-anilinonaphthalene-1-sulfonic acid is a naphthalenesulfonic acid that is naphthalene-1-sulfonic acid substituted by a phenylamino group at position 8. It has a role as a fluorescent probe. It is an aminonaphthalene and a naphthalenesulfonic acid. | C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O |
1,3-benzodioxol-5-yl(1-piperidinyl)methanone is a N-acylpiperidine. | C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCO3 |
1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine is a tetrahydropyridine that is 1,2,3,6-tetrahydropyridine substituted by a methyl group at position 1 and a phenyl group at position 4. It has a role as a neurotoxin. It is a member of methylpyridines, a phenylpyridine and a tetrahydropyridine. | CN1CCC(=CC1)C2=CC=CC=C2 |
1-methyl-1H-imidazole is a 1H-imidazole having a methyl substituent at the N-1 position. | CN1C=CN=C1 |
1-octadecyl-2-methylglycero-3-phosphocholine is a glycerophosphocholine that is glycero-3-phosphocholine substituted at positions 1 and 2 by octadecyl and methyl groups respectively. | CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC |
PD173074 is a member of the class of ureas that is 1-tert-butylurea in which one of the hydrogens attached to N(3) is substituted by a pyrido[2,3-d]pyrimidin-7-yl group, which is itself substituted at positions 2 and 6 by a 4-(diethylamino)butyl]amino group and a 3,5-dimethoxyphenyl group, respectively. It is a FGF/VEGF receptor tyrosine kinase inhibitor. It has a role as a fibroblast growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a pyridopyrimidine, a member of ureas, a tertiary amino compound, a dimethoxybenzene, an aromatic amine and a biaryl. It is functionally related to a PD-166866. | CCN(CC)CCCCNC1=NC2=NC(=C(C=C2C=N1)C3=CC(=CC(=C3)OC)OC)NC(=O)NC(C)(C)C |
13,14-dihydro-15(R)-Prostaglandin E1 is a prostanoid. | CCCCCC(CCC1C(CC(=O)C1CCCCCCC(=O)O)O)O |
14,15-Epoxy-5,8,11-eicosatrienoic acid is a long-chain fatty acid. | CCCCCC1C(O1)CC=CCC=CCC=CCCCC(=O)O |
N-[3-(aminomethyl)benzyl]acetamidine is an aralkylamine that is Nbenzylacetamidine substituted at position 3 on the benzene ring by an aminomethyl group. An inhibitor of nitric oxide synthase. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a geroprotector and an angiogenesis inhibitor. It is a carboxamidine, an aralkylamine and a primary amino compound. | CC(=NCC1=CC=CC(=C1)CN)N |
Octadec-17-ynoic acid is an acetylenic fatty acid that is octadecanoi acid (stearic acid) which has been doubly dehydrogenated at positions 17 and 18 to give the corresponding alkynoic acid. It has a role as a P450 inhibitor, an EC 1.14.14.94 (leukotriene-B4 20-monooxygenase) inhibitor and an EC 1.14.15.3 (alkane 1-monooxygenase) inhibitor. It is a long-chain fatty acid, an acetylenic fatty acid, a terminal acetylenic compound and a monounsaturated fatty acid. | C#CCCCCCCCCCCCCCCCC(=O)O |
1H-[1,2,4]oxadiazolo[4,3-a]quinoxalin-1-one is a member of the class of oxadiazoloquinoxalines that is 1H-[1,2,4]oxadiazolo[4,3-a]quinoxaline substituted at position 1 by an oxo group. It has a role as an EC 4.6.1.2 (guanylate cyclase) inhibitor. | C1=CC=C2C(=C1)N=CC3=NOC(=O)N23 |
2'-(4-ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-2,5'-bibenzimidazole is a bibenzimidazole and a N-methylpiperazine. It has a role as a fluorochrome. It is functionally related to a pibenzimol. | CCOC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)C4=NC5=C(N4)C=C(C=C5)N6CCN(CC6)C |
2'-hydroxyneobavaisoflavanone is a hydroxyisoflavanone that is 2,3-dihydroneobavaisoflavone with an additional hydroxy group at position 2'. Isolated from Erythrina lysistemon, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is functionally related to a neobavaisoflavone. | CC(=CCC1=C(C=CC(=C1O)C2COC3=C(C2=O)C=CC(=C3)O)O)C |
2,2'-bipyridine is a bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. It has a role as a ferroptosis inhibitor and a chelator. | C1=CC=NC(=C1)C2=CC=CC=N2 |
(2,4,5-trichlorophenoxy)acetic acid is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2, 4 and 5 are substituted by chlorines. It has a role as a defoliant, a synthetic auxin and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a trichlorobenzene. It is a conjugate acid of a (2,4,5-trichlorophenoxy)acetate. | C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O |
2,4,6-tribromophenol is a bromophenol that is phenol in which the hydrogens at positions 2, 4 and 6 have been replaced by bromines. It is commonly used as a fungicide and in the preparation of flame retardants. It has a role as an environmental contaminant, a fungicide and a marine metabolite. | C1=C(C=C(C(=C1Br)O)Br)Br |
2,4-D is a chlorophenoxyacetic acid that is phenoxyacetic acid in which the ring hydrogens at postions 2 and 4 are substituted by chlorines. It has a role as a synthetic auxin, a defoliant, an agrochemical, an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor, an environmental contaminant and a phenoxy herbicide. It is a chlorophenoxyacetic acid and a dichlorobenzene. It is a conjugate acid of a (2,4-dichlorophenoxy)acetate. | C1=CC(=C(C=C1Cl)Cl)OCC(=O)O |
2-(2,4-dichlorophenoxy)acetic acid octan-2-yl ester is a monocarboxylic acid. | CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl |
2,4-DB is a monocarboxylic acid that is butyric acid in which one of the hydrogens at position 4 is replaced by a 2,4-dichlorophenoxy group. A selective post-emergence herbicide. It has a role as an agrochemical, a synthetic auxin and a phenoxy herbicide. It is an organochlorine compound, a monocarboxylic acid and an aromatic ether. It is a conjugate acid of a 4-(2,4-dichlorophenoxy)butanoate. | C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O |
2,4-dinitrophenol is a dinitrophenol having the nitro groups at the 2- and 4-positions. It has a role as an oxidative phosphorylation inhibitor, a bacterial xenobiotic metabolite, an antiseptic drug, an allergen and a geroprotector. It is a conjugate acid of a 2,4-dinitrophenol(1-). | C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O |
PhIP is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, amino, and phenyl groups, respectively. It is the most abundant of the mutagenic heterocyclic amines found in cooked meat and fish. It has a role as a carcinogenic agent and a mutagen. It is an imidazopyridine and a primary amino compound. | CN1C2=C(N=CC(=C2)C3=CC=CC=C3)N=C1N |
2-amino-2-methylpropane-1,3-diol is an aminodiol that is propane-1,3-diol substituted ny an amino and a methyl group at position 2. | CC(CO)(CO)N |
6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine is a 1,3-thiazine. | CC1CCN=C(S1)N |
2-[2-chloro-6-(cyclopentylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol is a purine nucleoside. | C1CCC(C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)C4C(C(C(O4)CO)O)O |
2-fluorohexadecanoic acid is a long-chain fatty acid and a fluoro fatty acid. | CCCCCCCCCCCCCCC(C(=O)O)F |
2-heptyl-4-hydroxyquinoline N-oxide is an inhibitor of the mitochondrial respiratory chain at cytochrome bc1 and of photosynthetic electron flow immediately before cytochrome b559. It is a monohydroxyquinoline and a quinoline N-oxide. | CCCCCCCC1=CC(=O)C2=CC=CC=C2N1O |
2-hydroxymyristic acid is a long-chain fatty acid that is a derivative of myristic acid having a hydroxy substituent at C-2. It is a 2-hydroxy fatty acid and a long-chain fatty acid. It is a conjugate acid of a 2-hydroxymyristate. | CCCCCCCCCCCCC(C(=O)O)O |
3-amino-2-(4-chlorophenyl)-2-hydroxy-1-propanesulfonic acid is an organochlorine compound. | C1=CC(=CC=C1C(CN)(CS(=O)(=O)O)O)Cl |
Mercaptoethanol is a primary alcohol and an alkanethiol. It has a role as a geroprotector. | C(CS)O |
Pyrithione is a pyridinethione that is pyridine-2(1H)-thione in which the hydrogen attached to the nitrogen is replaced by a hydroxy group. It is a Zn(2+) ionophore; the zinc salt is used as an antifungal and antibacterial agent. It has a role as an ionophore. It is a pyridinethione and a monohydroxypyridine. It is a tautomer of a pyridine-2-thiol N-oxide. | C1=CC(=S)N(C=C1)O |
2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is a steroid. It has a role as an estrogen. | CC12CCC3C(C1CCC2O)CCC4=CC(=C(C=C34)OC)O |
2-methylserotonin is a member of tryptamines. It has a role as a serotonergic agonist. It is functionally related to a serotonin. | CC1=C(C2=C(N1)C=CC(=C2)O)CCN |
2-methylamino-1-phenylpropan-1-one is an aromatic ketone that is propiophenone in which the hydrogen alpha- to the keto group has been replaced by a methylamino group. It is an aromatic ketone and a secondary amino compound. | CC(C(=O)C1=CC=CC=C1)NC |
2-(6-amino-2-anilino-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol is a purine nucleoside. | C1=CC=C(C=C1)NC2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N |
2-aminoethoxydiphenylborane is an organoboron compound that is diphenylborane in which the borane hydrogen is replaced by a 2-aminoethoxy group. It has a role as an IP3 receptor antagonist, a calcium channel blocker and a potassium channel opener. It is an organoboron compound and a primary amino compound. | B(C1=CC=CC=C1)(C2=CC=CC=C2)OCCN |
3,4-dichloroisocoumarin is a member of the class of isocoumarins that is isocoumarin substituted by chloro groups at positions 3 and 4. It is a serine protease inhibitor. It has a role as a geroprotector and a serine protease inhibitor. It is a member of isocoumarins and an organochlorine compound. | C1=CC=C2C(=C1)C(=C(OC2=O)Cl)Cl |
3,4-Methylenedioxyamphetamine is a member of benzodioxoles. | CC(CC1=CC2=C(C=C1)OCO2)N |
3,4-methylenedioxymethamphetamine is a member of the class of benzodioxoles that is 1,3-benzodioxole substituted by a 2-(methylamino)propyl group at position 5. It has a role as a neurotoxin. It is a member of amphetamines and a member of benzodioxoles. | CC(CC1=CC2=C(C=C1)OCO2)NC |
Subsets and Splits