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BASF 23

3,4-epoxy-3,4-dihydrophenanthrene is a phenanthrene oxide.

CC1=CSC(=C1N(C(C)COC)C(=O)CCl)C

3-methylcrotonyl glycine is an N-acylglycine in which the acyl group is specified as 3-methylbut-2-enoyl. It has a role as a metabolite. It is functionally related to a 3-methylbut-2-enoic acid and a glycine.

COC1=CC=CC2=C1C=CC3=CC=CC=C32

O-desmethylvenlafaxine is a tertiary amino compound that is N,N-dimethylethanamine substituted at position 1 by a 1-hydroxycyclohexyl and 4-hydroxyphenyl group. It is a metabolite of the drug venlafaxine. It has a role as a marine xenobiotic metabolite, a drug metabolite and an antidepressant. It is a member of cyclohexanols, a member of phenols and a tertiary amino compound.

CC(=O)NNC1=CC(=C(C=C1)O)C=O

Lidofenin is an amino acid amide.

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

Fluoren-9-ol is a member of the class of hydroxyfluorenes that is 9H-fluorene substituted by a hydroxy group at position 9 (the non-aromatic carbon). It has a role as an animal metabolite. It is a member of hydroxyfluorenes and a secondary alcohol.

[N-]=[N+]=[N-].[Na+]

Albendazole-gamma-hydroxysulphone is an organic sulfide.

C1=CC(=C(C=C1Cl)Cl)O

Sulfamethoxazole hydroxylamine is a sulfonamide compound having a 4-hydroxylaminophenyl group attached to the sulfur atom and a 1,2-oxazol-3-yl group attached to the nitrogen atom. It has a role as a metabolite and an allergen. It is a sulfonamide and a member of isoxazoles. It is functionally related to a sulfamethoxazole and a sulfanilamide.

COC1=C2C(=CC(=O)OC2=C3C4C=COC4OC3=C1)CCO

(RS)-norcoclaurine is a norcoclaurine. It is a conjugate base of a (RS)-norcoclaurinium.

CCCCCCCCCC(C)C(=O)O

N-methylserotonin is a member of the class of tryptamines that is serotonin in which one of the hydrogens attached to the primary amino group is replaced by a methyl group. It has a role as a plant metabolite and a human metabolite. It is a member of phenols and a member of tryptamines. It is functionally related to a serotonin.

CC1=CCC(CC1)C2(CCC(C(O2)(C)C)O)C

2-oxo-2H-chromene-3-carboxylic acid is a member of coumarins.

CC(=O)C1=C(C=CC=C1OC)O

N-[4-(5-Nitro-2-furyl)-2-thiazolyl]acetamide is an aromatic amide.

CCCCOC(C)OCCC1=CC=CC=C1

Mandelonitrile is a cyanohydrin that is phenylacetonitrile in which one of the methylene hydrogens is replaced by a hydroxy group.

C(C(COCCl)OCCl)OCCl

5-chlorosalicylic acid is a monohydroxybenzoic acid that is 2-hydroxybenzoic acid (salicylic acid) in which the hydrogen at position 5 is replaced by chlorine. It is a chlorobenzoic acid, a monohydroxybenzoic acid and a member of monochlorobenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 5-chlorosalicylate.

CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O

2-acetyloxy-4-(trifluoromethyl)benzoic acid is a member of salicylates, a carboxylic ester and a member of benzoic acids.

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

Perfluorobutyric acid is a monocarboxylic acid that is perfluorinated butyric acid. It has a role as a chromatographic reagent, a xenobiotic and an environmental contaminant. It is functionally related to a butyric acid.

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

3-Furfuryl 2-pyrrolecarboxylate is a member of pyrroles.

C1=CC=C(C=C1)C2=CC=C(C=C2)NO

2-ethyloctanedioic acid is an alpha,omega-dicarboxylic acid that is suberic (octanedioic) acid bearing an ethyl substituent at position 2. It has a role as a metabolite. It is functionally related to a suberic acid.

COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC

4-(Tert-butyl)pyridine is a member of pyridines.

CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OC)C

Hordenine is a phenethylamine alkaloid. It has a role as a human metabolite and a mouse metabolite.

C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O

1,2-phenylenebis(dimethylarsane) is an organoarsenic compound.

C1=CC=C2C(=C1)C(=NN=C2NN)NN

Diammonium hydrogen phosphate is an inorganic phosphate, being the diammonium salt of phosphoric acid. The commercially available fertilizer has an analysis of 18-46-0 (N-P2O5-K2O) and is marketed under the name diammonium phosphate or DAP. It has a role as a fertilizer. It is an inorganic phosphate and an ammonium salt.

COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O

Xi-5-Hydroxydodecanoic acid is a medium-chain fatty acid.

CCCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N

9-hydroxyellipticine is a organic heterotetracyclic compound that is ellipticine in which the hydrogen at position 9 has been replaced by a hydroxy group. It has a role as an antineoplastic agent. It is an organonitrogen heterocyclic compound and an organic heterotetracyclic compound.

CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3

9,10-Dibromo-stearic acid is a long-chain fatty acid.

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

1-palmitoylglycerol 3-phosphate is a monoacylglycerol phosphate having palmitoyl as the acyl group on O-1 and with the phosphate group on O-3. It is a conjugate acid of a 1-palmitoylglycerol 3-phosphate(2-).

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O

Cyclohexyl 2-aminobenzoate is a benzoate ester.

O[Fe]=O.O[Fe]=O.[Fe]

Amfecloral is a member of amphetamines.

C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O

5-Carboxyvanillic acid is a 2-hydroxyisophthalic acid.

CC(=O)OC1=CNC2=CC=CC=C21

Chrysen-6-ol is a hydroxychrysene that is chrysene in which the hydrogen at position 6 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has a role as a xenobiotic metabolite.

C1=CC(=C(C=C1Cl)Cl)OCC(=O)O

N-methylnorsalsolinol is an isoquinolinol that is norsalsolinol substituted by a methyl group at position 2. It is present in normal human brain and also identified in the cerebrospinal fluid of patients with Parkinson's disease. It has a role as a human metabolite, a rat metabolite and a neurotoxin. It is an isoquinolinol and a tertiary amino compound. It is functionally related to a norsalsolinol.

CCCCCCC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl

Dichlormid is a tertiary carboxamide.

C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O

Xamoterol is a member of morpholines.

CC1=NC=C(C(=N1)N)CO

Isopatulin is a furopyran and lactone that is (2H-pyran-3(6H)-ylidene)acetic acid which is substituted by hydroxy groups at positions 4 an 6 and in which the hydroxy group at position 4 has condensed with the carboxy group to give the corresponding bicyclic lactone. Also known as neopatulin, it is a mycotoxic substance produced by Aspergillus and Penicillium species. It has a role as a mycotoxin, an antibacterial agent and a Penicillium metabolite. It is a gamma-lactone, a furopyran and a lactol.

C1=CC(=C(C=C1O)CC(=O)O)O

Leucyl-Valine is a dipeptide.

C(CC(=O)O)C1C(=O)NC(=O)N1

2-[(dimethylamino)methyl]-2,3-dihydroinden-1-one is a member of indanones.

C1=C(NC=N1)CC(=O)COP(=O)(O)O

17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is a 3-hydroxy steroid. It has a role as an androgen.

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

Adipate(2-) is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of adipic acid. It has a role as a human xenobiotic metabolite. It is a conjugate base of an adipate(1-).

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

Mexenone is a member of benzophenones.

CC1(CCCC(N1C)(C)C)C

2,4,6-Trimethylphenol is a hydroxytoluene.

CC1(C2CCC(C2)C1=C)C

2',3',4'-Trihydroxyacetophenone is an aromatic ketone.

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

Oxypendyl is a tertiary amino compound and an aromatic amine.

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

2,6-Di-tert-butyl-4-hydroxymethylphenol is an alkylbenzene.

CC1=CC=C(C=C1)S(=O)(=O)[O-]

2-hydroxy-4-methoxy-6-methylbenzoic acid ethyl ester is a methoxybenzoic acid.

C1CCC(CC1)OC(=O)C2=CC=CC=C2C(=O)OC3CCCCC3

Alpha-curcumene is a sesquiterpene that is 2-methyl-2-heptene in which one of the hydrogens at position 6 is substituted by a p-tolyl group.

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

Photocitral A is a monoterpenoid.

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

Acetylarginine is a N-acyl-amino acid.

C1=CNC(=O)C(=C1)C(=O)O

4-hydroxyphenylglycine is a glycine molecule carrying a 4-hydroxyphenyl substituent. It has a role as a bacterial metabolite. It is functionally related to a glycine.

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

Phosphoramide mustard is a nitrogen mustard and a phosphorodiamide.

C1=CC(=C(C=C1OCC(=O)O)Cl)Cl

N'-acetyl-2-hydroxybenzohydrazide is a carbohydrazide. It is functionally related to a benzohydrazide.

C1=CC(=CC(=C1)Cl)OCC(=O)O

5-amino-1-phenyl-1H-pyrazole-4-carbonitrile is a member of pyrazoles and a ring assembly.

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

Fosmethilan is an anilide.

CCCCOC(=O)C1=CC=CC=C1N

Gusperimus is a N-acyl-amino acid.

[N+](=O)([O-])[O-].[K+]

5-benzyl-1-(2-hydroxyethoxymethyl)uracil is a pyrimidone that is uracil which is substituted by a 2-hydroxyethoxymethyl group at position 1 and a benzyl group at position 5. It is a primary alcohol, a hydroxyether and a pyrimidone. It is functionally related to a uracil.

CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-]

N-methyl-N-[5-(1-pyrrolidinyl)pent-3-yn-2-yl]acetamide is a N-alkylpyrrolidine.

CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O

Hydrangenol is a member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of Scorzonera judaica and exhibits anti-allergic activity. It has a role as an anti-allergic agent and a plant metabolite. It is a member of phenols and a member of dihydroisocoumarins. It is functionally related to a 3,4-dihydroisocoumarin.

CC1(CC2=CC=CC=C2O1)C

Terbutylazine is a diamino-1,3,5-triazine that is N-tert-butyl-N'-methyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a chloro-1,3,5-triazine. It is functionally related to a 6-chloro-1,3,5-triazine-2,4-diamine.

C1=CC=C2C(=C1)C(=CC=N2)CO

Ethyl docosenyl is a fatty acid ester.

C1=CC=C(C=C1)CCC2=CC=C(C=C2)O

7-hydroxyflavanone is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 7.

CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O

7-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione is an oxopurine.

C1=CC=C2C=C(C=CC2=C1)N(CCCl)CCCl

8,11-eicosadiynoic acid is a long-chain fatty acid.

C1=CC=C(C=C1)N=[N+](C2=CC=CC=C2)[O-]

4-bromobenzoic acid is a bromobenzoic acid carrying a single bromo subsituent at the 4-position.

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

Gamma-Terpineol is a p-menthane monoterpenoid.

C(CCCCCCCO)CCCCCCC(=O)O

5-Nitro-2-furfuryl methyl ether is a member of furans and a C-nitro compound.

C1=CSC(=C1)C(=O)CCC(=O)O

Diphenylamine is an aromatic amine containing two phenyl substituents. It has been used as a fungicide for the treatment of superficial scald in apples and pears, but is no longer approved for this purpose within the European Union. It has a role as a carotogenesis inhibitor, an antioxidant, an EC 1.3.99.29 [phytoene desaturase (zeta-carotene-forming)] inhibitor, an antifungal agrochemical, a ferroptosis inhibitor and a radical scavenger. It is an aromatic amine, a secondary amino compound and a bridged diphenyl fungicide.

COC(=O)C1=C(SC=C1)N

Valanimycin is an azoxy compound that is acrylic acid in which the olefinic hydrogen at position 2 has been replaced by an isobutyl-ONN-azoxy group. It has a role as a bacterial metabolite and an antimicrobial agent. It is an azoxy compound and an alpha,beta-unsaturated monocarboxylic acid. It is functionally related to an acrylic acid.

C1=CC2=NC3=C(N2C=C1)N=C(C=C3)N

3-nitrobenzyl alcohol is a C-nitro compound.

CCCC1=C(C(=C(C(=C1Cl)OC)Cl)O)C(=O)O

1-(2-Thienyl)-1,2-propanedione is an aromatic ketone.

C1=CC2=C(C=CC(=O)N2)C=C1O

M-trimethylammonio(2,2,2-trifluoro-1,1-dihydroxyethyl)benzene is a quaternary ammonium ion that is the N,N,N-trimethyl derivative of 3-(2,2,2-trifluoro-1,1-dihydroxyethyl)aniline.

CC1=C(C(=CC=C1)C(=O)O)N

4-(dimethylamino)-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is a benzamide resulting from the formal condensation of the carboxy group of 4-(dimethylamino)benzoic acid with the amino group of 7-amino-N-hydroxyheptanamide. It is a potent inhibitor of histone deacetylases and induces cell cycle arrest and apoptosis in several human cancer cell lines. It has a role as an apoptosis inducer, an antineoplastic agent and an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of benzamides, a hydroxamic acid, a secondary carboxamide and a tertiary amino compound.

C1=CC(=CC=C1C2=CC(=C(C(=C2)Cl)O)Cl)Cl

Isomintlactone is a member of benzofurans.

COP1(=S)OCC2=CC=CC=C2O1

2,4-diphenylfuran is a diphenylfuran in the the phenyl groups are located at positions 2 and 4 on the furan ring.

CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

Acetic acid, methoxyphenyl-, methyl ester is a benzyl ether.

C(C(=O)O)S(=O)(=O)O

3-hydroxy-7-methoxyflavone is a hydroxyflavan.

C1CCC(=CC1)[N+](=O)[O-]

3,4-diphenylfuran-2(5H)-one is a stilbenoid.

C1=CC(=CC=C1CC(C#N)C2=CC=C(C=C2)O)O

3-hydroxy-2-phenylchromenylium is an anthocyanidin cation that is flavylium substituted by a hydroxy group at position 3.

CC(=O)N1C=C(C2=CC=CC=C21)C=O

4-Methoxy-2,2'-bipyrrole-5-carboxaldehyde is an aromatic ether.

C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3O)O

Benzoyl phosphate is an acyl monophosphate.

C1=CC(=CC=C1CO)S(=O)(=O)O

Ammonium hexachloropalladate is a salt comprising separate ammonium cations and octahedral [PdCl6](2-) anions. It contains a hexachloropalladate(2-).

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

3-Methoxytropolone is a cyclic ketone.

CCNC1=NC(=NC(=N1)OC)NCC

3-dehydrocarnitinium is a quaternary ammonium ion that is the conjugate acid of 3-dehydrocarnitine. It has a role as a human metabolite. It is functionally related to a carnitinium. It is a conjugate acid of a 3-dehydrocarnitine.

[CH3-].[Mg+2].[Cl-]

5-fluoroindole is an organofluorine compound that is the 5-fluoro derivative of indole.

C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2O

Isoflurane is an organofluorine compound. It has a role as an inhalation anaesthetic. It is functionally related to a methoxyethane.

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

Isoformononetin is a methoxyisoflavone that is isoflavone substituted at positions 4' and 7 by hydroxy and methoxy groups respectively. It has a role as a metabolite, a bone density conservation agent and an apoptosis inhibitor. It is a hydroxyisoflavone and a member of 7-methoxyisoflavones. It is functionally related to a daidzein.

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

Methaniazide is a pyridinemonocarboxylic acid and an aromatic carboxylic acid.

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

Thenalidine is a dialkylarylamine and a tertiary amino compound.

C1CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3

Quinolin-8-ol is a monohydroxyquinoline that is quinoline substituted by a hydroxy group at position 8. Its fungicidal properties are used for the control of grey mould on vines and tomatoes. It has a role as an antibacterial agent, an iron chelator, an antiseptic drug and an antifungal agrochemical. It derives from a hydride of a quinoline.

CC1=CCOC(C1)C=C(C)C

Octadeca-9,12-diynoic acid is an octadecadiynoic acid having its triple bonds at positions 9 and 12.

CCC(CN1CCOCC1)(CN2CCOCC2)[N+](=O)[O-]

Tacrine is a member of the class of acridines that is 1,2,3,4-tetrahydroacridine substituted by an amino group at position 9. It is used in the treatment of Alzheimer's disease. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a member of acridines and an aromatic amine. It is a conjugate base of a tacrine(1+).

C(C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)N

Orciprenaline-3-O-sulfate is an aryl sulfate.

CC1C(=O)NC(C(=O)N1)C(C)C

Fuberidazole is a ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. A fungicide used as a seed treatment to control Fusarium spp. in cereals. It has a role as an antifungal agrochemical. It is a member of benzimidazoles, a member of furans and a benzimidazole fungicide.

CC(C)CC(=O)NCCC1=CN=CN1

Farnesane is a sesquiterpene that is dodecane substituted by methyl groups at positions 2, 6 and 10. It has a role as a plant metabolite. It is a sesquiterpene and an alkane.

C(C(=O)C=O)OP(=O)(O)O

L-2-Amino-3-(oxalylamino)propanoic acid is an alpha-amino acid.

C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O

Bethanidine is a member of guanidines. It has a role as an adrenergic antagonist and an antihypertensive agent.

CC(C)(C)NCC(COC1=CC=CC2=C1CC(C(C2)O)O)O

Betaxolol is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent and a sympatholytic agent.

CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O

Bethanechol is the carbamic acid ester of 2-methylcholine. A slowly hydrolysed muscarinic agonist with no nicotinic effects, it is used as its chloride salt to increase smooth muscle tone, as in the gastrointestinal tract following abdominal surgery, treatment of gastro-oesophageal reflux disease, and as an alternative to catheterisation in the treatment of non-obstructive urinary retention. It has a role as a muscarinic agonist. It is a quaternary ammonium ion and a carbamate ester.

CC(C)C1CCC(CC1)C(=O)NC(CC2=CC=CC=C2)C(=O)O

2,5-di-tert-butylbenzene-1,4-diol is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5.

CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C

N-methyl-4-[2-(phenylmethyl)phenoxy]-1-butanamine is a diarylmethane.

C1=CC=C(C=C1)CNC(=O)CCNNC(=O)C2=CC=NC=C2

Biperiden is a member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic, an antiparkinson drug, an antidyskinesia agent and an antidote to sarin poisoning. It is a member of piperidines, a tertiary amino compound and a tertiary alcohol.

CN1CC(C2=C(C1)C(=CC=C2)N)C3=CC=CC=C3

Bisoprolol is a secondary alcohol and a secondary amine. It has a role as an antihypertensive agent, a beta-adrenergic antagonist, an anti-arrhythmia drug and a sympatholytic agent.

C1=CC=C(C=C1)C(CCN)OC2=CC=C(C=C2)C(F)(F)F

Bretylium is a quaternary ammonium cation having 2-bromobenzyl, ethyl and two methyl groups attached to the nitrogen. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent.

CCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]