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BASF 23

2-[(3-iodophenyl)methyl]guanidine is an organoiodine compound.

COC1=C(C2=C(COC2=O)C=C1)OC

Terbutaline is a member of the class of phenylethanolamines that is catechol substituted at position 5 by a 2-(tert-butylamino)-1-hydroxyethyl group. It has a role as a beta-adrenergic agonist, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an anti-asthmatic drug, a bronchodilator agent, a sympathomimetic agent, a tocolytic agent and a hypoglycemic agent. It is a member of phenylethanolamines and a member of resorcinols.

C=CC(=O)OCCOC(=O)C=C

Tributylstannane is an organotin compound.

COC1=CC(=CC2=C1OCO2)CC=C

Ethyl vanillate is a methoxybenzoic acid.

C1C2CC3CC1CC(C2)(C3)N

1-(3-Ethylphenyl)ethan-1-one is an aromatic ketone.

CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3=NCCO3

2,3,4,5-tetrachlorophenol is a tetrachlorophenol in which the chlorines are located at positions 2, 3, 4, and 5. It has a role as a xenobiotic metabolite.

CC1COC(=N1)C2=CC=C(C=C2)OCCCCCC3=CC(=NO3)C

3,4-Methylenedioxyacetophenone is a member of benzodioxoles.

C(=O)([O-])[O-].[Na+].[Na+]

2-(2,5-dimethoxyphenyl)ethanamine is a dimethoxybenzene.

C1=C(OC(=C(C1=O)O)C(=O)O)C(=O)O

M-Chlorophenylbiguanide is a member of monochlorobenzenes and a member of biguanides.

C1=CC=C(C(=C1)Br)Br

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.

C(C(=O)CC(=O)O)C(=O)O

Phenethyl acetate is the acetate ester of 2-phenylethanol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is functionally related to a 2-phenylethanol.

CC1(CCC2=C(O1)C(=O)C3=CC=CC=C3C2=O)C

Phenanthren-9-amine is a phenanthrenamine.

C1(=C(NC(=O)NC1=O)N)N

1,3-dimethylnaphthalene is a dimethylnaphthalene carrying methyl groups at positions 1 and 3.

CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl

N-(2,6-diethylphenyl)-4,5-dihydro-1H-imidazol-2-amine is a substituted aniline.

C1=CC(=C(C(=C1)O)CC(=O)O)O

1-Isopropyl-4-methylcyclohex-3-en-1-yl acetate is a p-menthane monoterpenoid.

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CC=O

Bromophos-ethyl is an organic thiophosphate.

C1=CC=C(C(=C1)C(=O)CC(=O)O)NC=O

Nitrilotriacetic acid is a tricarboxylic acid and a NTA. It has a role as a nephrotoxic agent and a carcinogenic agent. It is a conjugate acid of a nitrilotriacetate(1-).

CCCCCCOC(=O)C1=CC=CC=C1C(=O)O

1-[4-(1-oxoprop-2-enyl)-1-piperazinyl]-2-propen-1-one is a N-acylpiperazine and a tertiary carboxamide.

CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN(C)C

N-amidinoaspartic acid is an aspartic acid derivative comprising aspartic acid carrying an N-amidino substituent. It is an aspartic acid derivative, a member of guanidines and a dicarboxylic acid.

CC(C)C(CC(C)N(C)C)(C#N)C1=CC=CC=C1

2,3-dihydrobiochanin A is a hydroxyisoflavanone that is the 2,3-dihydro derivative of biochanin A. It has a role as an antifungal agent and a metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It is functionally related to a biochanin A. It is a conjugate acid of a 2,3-dihydrobiochanin A(1-).

CC1=CC2=C(C(=O)C=C(C2=O)OC)C(=C1C(=O)C)O

Propanoylagmatine is a secondary carboxamide and a member of guanidines.

C=CCCCCCCCCCCCC(CC(CO)O)O

11-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzazepin-3-ol is a dibenzoazepine.

CCCCCCOC1=NSN=C1C2=CCCN(C2)C

Sodium molybdate (anhydrous) is an inorganic sodium salt having molybdate as the counterion. It has a role as a poison. It contains a molybdate.

CC1=CC(=CC(=C1C(=O)OC)O)O

Mebhydrolin is a member of indoles.

CC1(CC(C(N1[O])(C)C)N2C(=O)C=CC2=O)C

Choline stearate is an acylcholine.

CC(C)(C(Cl)(Cl)Cl)O

Valdetamide is a fatty amide.

CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C.Cl

Pivagabine is an organooxygen compound and an organonitrogen compound. It is functionally related to a gamma-amino acid.

CC1=NC=C(C(=C1O)CO)CO.Cl

Isobromindione is a member of indanones and a cyclic ketone.

C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=CC=C3

2,3-dihydroxy-p-cumic acid is a dihydroxybenzoic acid. It is functionally related to a p-cumic acid. It is a conjugate acid of a 2,3-dihydroxy-p-cumate.

CCC1=CN=C(C(=N1)C)C

Butyl butyryllactate is a diester resulting from the formal condensation of the carboxy group of 2-(butanoyloxy)propanoic acid with butan-1-ol. It has a role as a flavouring agent and a plant metabolite. It is a diester and a butyrate ester. It is functionally related to a 2-hydroxypropanoic acid and a butan-1-ol.

COC1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2

N-Gluconyl ethanolamine is a N-acylethanolamine.

C=CCOC(=O)C1=CC=CC=C1N

Quazolast is a member of quinolines and an organochlorine compound.

CCCCCCCCCCCCCCC1CO1

5-oxo-1,2-campholide is a bridged compound that is 1,2-campholide substituted at position 5 by an oxo group. It is a ketolactone and a bridged compound. It is functionally related to a 1,2-campholide.

CCCC(C)(C)C(=O)NC1=CC=C(C=C1)Cl

Piridocaine is a benzoate ester.

CCCCCCCCCCCCC1CCC1=O

Isopropyl dodecanoic acid is a fatty acid ester.

CCCCOCC(COC1=CC=CC=C1)O

Linalyl ethyl ether is a monoterpenoid.

CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C

2',4'-Dimethylacetophenone is an aromatic ketone.

CC1=CC(=C(C=C1)OC)C(C)C

3-(2-chloro-5-oxo-10-phenothiazinyl)-N,N-dimethyl-1-propanamine is a member of phenothiazines.

CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N

Dihydrourocanic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by an imidazol-4-yl group. It is a member of imidazoles and a monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a dihydrourocanate.

C1=CC(=CC=C1C(=O)NCC(=O)O)N

Benzo[c]phenanthren-1-ol is a hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 1 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene. It has a role as a xenobiotic metabolite.

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N

Coriandrin is a member of isocoumarins.

CCCN(CCC)CCC1=CNC2=C1C=C(C=C2)C(=O)N

Hexyl hexadecanoate is a fatty acid ester.

C1=CC(C=CC1O)(CC(=O)C(=O)O)C(=O)O

TCEP is a tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent. It has a role as a reducing agent. It is a tricarboxylic acid and a phosphine derivative.

C1=CN=C2C(=N1)C=NC=N2

M1 is a carbamate ester.

C1=C2C(=NC=N1)N=CN2

16-heptadecenoic acid is a long-chain fatty acid.

C1=CN=C(C=N1)C(=O)N

4-Hydroxy-2,3,6-trimethylphenyl acetate is a member of phenols and a benzoate ester.

C1=CN=C(C=N1)C(=O)O

Flavoglaucin is a member of hydroquinones. It has a role as a metabolite.

CC1=NC=C(C(=C1O)C=O)CO

2-hydroxy-1-phenyl-1-propanone is an alpha-oxyketone that consists of propiophenone bearing an alpha-hydroxy substituent. It is an aromatic ketone and a secondary alpha-hydroxy ketone. It is functionally related to a propiophenone.

CN(CC1=C(C(=CC(=C1)Br)Br)N)C2CCCCC2

4-aminonicotinic acid is an aminonicotinic acid in which the amino group is situated at position 4 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It is functionally related to a 4-aminopyridine and a nicotinic acid.

CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br

4-methyl-3-[(3-methyl-5-nitro-4-imidazolyl)thio]-1,2,4-triazole is an aryl sulfide.

CC(C)C(C(=O)NC(=O)N)Br

Butabarbital is a member of barbiturates.

CC(=O)NC1=CC=C(C=C1)C=O

Trichlormethine is an organic molecular entity.

CC1=NC=C(C(=C1O)C(=O)O)C(=O)O

N-[2-amino-6-[(4-fluorophenyl)methylamino]-3-pyridinyl]carbamic acid ethyl ester is an aminopyridine.

CC(C)COC1=CC2=CC=CC=C2C=C1

1,2-naphthoquinone is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist. It derives from a hydride of a naphthalene.

CCCCCCCCCCCC(=O)OCCCCC

Dimethylthiambutene is n,N-Dimethylbut-3-en-2-amine in which each of the hydrogens at position 4 is substituted by a 2-thienyl group. An opioid analgesic drug, it is controlled under the UN Single Convention on Narcotic Drugs (1961), but is used in veterinary medicine, particularly in Japan. It has a role as an opioid analgesic. It is a member of thiophenes and a tertiary amine.

C(C(=O)N)N(CC(=O)O)CC(=O)O

Glycerone sulfate is a carbohydrate sulfate and a primary alpha-hydroxy ketone. It is functionally related to a dihydroxyacetone.

CC(C(=O)OCCOC1=CC(=C(C=C1Cl)Cl)Cl)(Cl)Cl

3-oxohexobarbital is an organic cation that is 1,2,4,6-tetraoxohexahydropyrimidin-1-ium substituted by a cyclohex-1-en-1-yl group at position 5 and methyl groups at positions 3 and 5.

C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O

Phenolic steroid is a 3-hydroxy steroid and a member of phenols.

CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl

5H-dibenzo[b,f]azepine is a mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has a role as a marine xenobiotic metabolite. It is a mancude organic heterotricyclic parent and a dibenzoazepine.

C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2Br

Biphenylene is an ortho-fused polycyclic arene and an ortho-fused tricyclic hydrocarbon.

C(#N)C1=C(C(=C(C(=C1Cl)C#N)Cl)Cl)O

Isohexonic acid is a carbonyl compound.

C1=CC=C(C=C1)CCSCC(=O)O

Gulono-1,4-lactone is a gamma-lactone.

CCCCCCCCCCCCOC(=O)CC

(5-Amino-3,4,6-trihydroxyoxan-2-yl)methyl dihydrogen phosphate is a phospho sugar.

C1=COC(=C1)C(=O)NCC(=O)O

2-Propylglutaric acid is a dicarboxylic acid.

CC1=CN=C2C=CC3=C(C2=N1)N=C(N3C)N

Captodiame is a diarylmethane.

C1=CC=C2C(=C1)N=C3C(=N2)SC(=S)S3

6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol is a carbobicyclic compound that is 2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol which carries a methyl, methyl and prop-1-en-2-yl groups at positions 4, 4a, and 6, respectively. It is an eremophilane sesquiterpenoid, an olefinic compound, a secondary allylic alcohol and a member of octahydronaphthalenes.

C1COCCN1CNC(=O)C2=NC=CN=C2

3-phenylpropionic acid is a monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group. It has a role as an antifungal agent, a human metabolite and a plant metabolite. It is a monocarboxylic acid and a member of benzenes. It is functionally related to a propionic acid. It is a conjugate acid of a 3-phenylpropionate.

C1=C(N=C(N=C1Cl)N)N

5,13-Dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione is a macrolide.

CC1=CC(=O)C(=O)C=C1O

Talbutal is a member of barbiturates.

CC(=O)NC1=CC2=NC3=C(C=CC(=C3)CO)OC2=CC1=O

N(2)-methylharmine is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a methoxy group at position 7 and methyl groups at positions 1 and 2. It is a semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is a member of beta-carbolines, an aromatic ether and a semisynthetic derivative. It is functionally related to a harmine.

C1C(C(C(C(O1)CO)O)O)O

N(5)-[(Z)-amino(hydroxyimino)methyl]ornithine is a N(5)-[amino(hydroxyimino)methyl]ornithine. It has a role as a human metabolite and a mouse metabolite.

CCCCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C

5-hydroxyindoleacetylglycine is an N-acylglycine resulting from the formal condensation of the carboxy group of (5-hydroxyindol-3-yl)acetic acid with the amino group of glycine. It has a role as a rat metabolite. It is a N-acylglycine and a member of hydroxyindoles. It is functionally related to a (5-hydroxyindol-3-yl)acetic acid.

C1=CC(=C(C(=C1)Cl)N)C2=CNC=C2

3,4-Dimethylcatechol is a member of catechols.

C(C(C(=O)O)OCC(=O)O)C(=O)O

Buclosamide is a member of salicylamides.

CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O

Metabutoxycaine is a benzoate ester.

C1=CC=C2C(=C1)NC(=N2)N

Destosyl pyrazolate is a member of the class of pyrazoles that is pyrazolynate in which the tosylate ester has been hydrolysed to the corresponding hydroxy compound. The active herbicide of the proherbicides pyrazolynate and pyrazoxyfen. It has a role as an EC 1.13.11.27 (4-hydroxyphenylpyruvate dioxygenase) inhibitor, an agrochemical, a carotenoid biosynthesis inhibitor and a herbicide. It is a member of acetophenones, a dichlorobenzene, a member of pyrazoles, an organic hydroxy compound and a pyrazole pesticide.

CC(=O)NC1=C(C=C(C(=C1I)C(=O)O)I)I

Triclosan is an aromatic ether that is phenol which is substituted at C-5 by a chloro group and at C-2 by a 2,4-dichlorophenoxy group. It is widely used as a preservative and antimicrobial agent in personal care products such as soaps, skin creams, toothpaste and deodorants as well as in household items such as plastic chopping boards, sports equipment and shoes. It has a role as an antibacterial agent, a fungicide, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, an antimalarial, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a xenobiotic, a persistent organic pollutant and a drug allergen. It is a member of phenols, an aromatic ether, a dichlorobenzene and a member of monochlorobenzenes.

COC(C1=CC=CC=C1)C(=O)O

Thyronine is a tyrosine derivative where the phenolic hydrogen of tyrosine is substituted by 4-hydroxyphenyl. It is a tyrosine derivative, a member of phenols and a non-proteinogenic alpha-amino acid.

C(=O)(C(F)(F)F)C(F)(F)F

Naphthalene-1,3,8-triol is a naphthalenetriol that is naphthalene substituted by hydroxy groups at positions 1, 3 and 8.

C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F

Propyzamide is a member of the class of benzamides resulting from the formal condensation of the carboxy group of 3,5-dichlorobenzoic acid with the amino group of 2-methylbut-3-yn-2-amine. It is used as a systemic post-emergent herbicide for the control grass and broadleaf weeds in a wide range of in a wide variety of fruit and root crops. It has a role as a herbicide and an agrochemical. It is a dichlorobenzene, a terminal acetylenic compound and a member of benzamides.

C[N+]1=CC=CC(=C1)C(=O)N

2-amino-3-(5-hydroxy-1-benzothiophen-3-yl)propanoic acid is an alpha-amino acid.

C(CC(C(=O)O)NC(=O)CCC(=O)O)CN=C(N)N

Phenylacetylglycine dimethylamide is an amino acid amide.

C1=CC=C(C=C1)S(=O)(=O)[O-]

Famotidine is a member of 1,3-thiazoles, a sulfonamide and a member of guanidines. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor.

C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O

Carbonyl cyanide p-trifluoromethoxyphenylhydrazone is a hydrazone that is hydrazonomalononitrile in which one of the hydrazine hydrogens is substituted by a p-trifluoromethoxyphenyl group. It has a role as an ionophore, an ATP synthase inhibitor and a geroprotector. It is a hydrazone, a nitrile, an organofluorine compound and an aromatic ether. It is functionally related to a hydrazonomalononitrile.

CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O

9H-purine-2,6-diamine is a member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups. It has a role as an antineoplastic agent. It is a primary amino compound and a member of 2,6-diaminopurines. It is functionally related to an adenine.

CC1(C2CCC(=C)C1C2)C

3,4-dihydroxymandelaldehyde is a hydroxyaldehyde consisting of phenylacetaldehyde having three hydroxy substituents located at the alpha-, 3- and 4-positions. It is a metabolite of noradrenaline. It has a role as a neurotoxin, a mouse metabolite and a human metabolite. It is a member of catechols and a hydroxyaldehyde.

C1=CC2=C(C=C1O)NC=C2CC(C(=O)O)O

Quinolin-6-ol is a monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 6.

COC1=CC=C(C=C1)C2=NN(C(=N)C=C2)CCCC(=O)O

12-hydroxyoctadecanoic acid is a hydroxy fatty acid that is stearic acid bearing a hydroxy substituent at position 12. It has a role as a plant metabolite and a bacterial xenobiotic metabolite. It is a hydroxyoctadecanoic acid and a secondary alcohol. It is a conjugate acid of a 12-hydroxyoctadecanoate.

CC1=C2CCC3=C2C(=CC4=C3C=CC5=CC=CC=C54)C=C1

2-(1H-benzimidazol-2-yl)aniline is a member of the class of benzimidazoles that is 1H-benzimidazole substituted by a 2-aminophenyl group at position 2. It has a role as a geroprotector. It is a member of benzimidazoles, a substituted aniline and a primary arylamine.

C=O.C1=CC=C(C=C1)O.C(CNCCNCCN)N

1-carboxyvinyl carboxyphosphonate is an organic phosphonate having O-1-carboxyvinyl and C-carboxy substituents. It is an organic phosphonate and a phosphonic ester. It is a conjugate acid of a 1-carboxylatovinyl carboxylatophosphonate(3-).

CC(C)(C)C1=CC=C(C=C1)C(=O)O

Furodysin is a naphthofuran.

C1=CC=C(C=C1)C(Cl)Cl

Tribromometacresol is a hydroxytoluene.

C1(=NC(=O)NC(=O)N1)C(=O)N

Hypoxanthine 3-N-oxide is an oxopurine that is 3,9-dihydro-6H-purine which is substituted by an oxo group at position 6 and in which the hydrogen attached to the nitrogen at position 3 is replaced by a hydroxy group. It is a major component of Schreckstoff, an alarm pheromone found in fish. It has a role as an alarm pheromone and a metabolite. It is a member of hydroxylamines, an oxopurine and a member of purine N-oxides.

CCCCCCCCCCCCOC(=O)C=C

Isoquinoline N-oxide is a member of isoquinolines.

C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O

5-Methoxyseselin is a member of coumarins.

COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3

Phenacemide is a member of acetamides.

CCNC(C)CC1=CC(=CC=C1)C(F)(F)F

Trichloro(docosyl)silane is an organosilicon compound that is docosylsilane in which the hydrogens attached to the Si atom have been replaced by chloro groups. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It is an organosilicon compound and a chlorine molecular entity.

COC1=C(C=CC(=C1)CC=O)O

Prenyl benzoate is a benzoate ester.

CC(C)CCN(C(C)C(=O)C)N=O

Octadecanoic acid is a C18 straight-chain saturated fatty acid component of many animal and vegetable lipids. As well as in the diet, it is used in hardening soaps, softening plastics and in making cosmetics, candles and plastics. It has a role as a plant metabolite, a human metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid, a straight-chain saturated fatty acid and a saturated fatty acid. It is a conjugate acid of an octadecanoate. It derives from a hydride of an octadecane.

CN(CC1=CC=CC=C1)C2=CC=CC=N2

Tetrachlorohydroquinone is a tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at positions 3 and 6 are replaced by hydroxy groups. It is a tetrachlorobenzene and a member of chlorohydroquinones. It is functionally related to a 1,2,4,5-tetrachlorobenzene. It is a conjugate acid of a 2,3,5,6-tetrachlorobenzene-1,4-bis(olate).

CC(=O)N1C=CC2=CC=CC=C21