Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR5271)
Drug Name
Benzoic acid
Synonyms
Phenylformate; benzoate anion; Benzoic acid, ion(1-); 766-76-7; Benzeneformate; Tennplas; Phenylcarboxylate; Benzenemethanoate; Retarded BA; Benzenecarboxylate; Phenyl carboxylic acid; benzoic acid anion; Oracyclic acid; 4-Carboxybenzenide; Benzene formic acid; AC1Q1HDY; AC1Q22CA; AC1L18SS; GTPL4565; DTXSID4043771; CHEBI:16150; BDBM36181; CTK2H9612; WPYMKLBDIGXBTP-UHFFFAOYSA-M; STL483236; ZINC328578076; NCGC00247905-01; ZB000218; CJ-00025; LS-190261; 3230-EP2374454A1; 3230-EP2372017A1; 3230-EP2316825A1; 3230-EP2316457A1
Indication Fungal infection [ICD11: 1F29-1F2F] Approved [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 122.12 Topological Polar Surface Area 37.3
Heavy Atom Count 9 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
243
ChEBI ID
CHEBI:30746
CAS Number
65-85-0
TTD Drug ID
D0X9RY
Formula
C7H6O2
Canonical SMILES
C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKey
WPYMKLBDIGXBTP-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Salicylic acid DM001773
338
Unclear - Unclear 1 [2]
Beta-O-D-Glucosylsalcylic acid DM015517
7099940
Unclear - Unclear 2 [2]
Methyl salicylate DM014868
4133
Unclear - Unclear 2 [2]
Salicylic acid glucose ester DM016133
49859589
Unclear - Unclear 2 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR010983 Benzoic acid Salicylic acid Unclear - Unclear Unclear [2]
MR010984 Salicylic acid Beta-O-D-Glucosylsalcylic acid Unclear - Unclear Unclear [2]
MR010985 Salicylic acid Methyl salicylate Unclear - Unclear Unclear [2]
MR010986 Salicylic acid Salicylic acid glucose ester Unclear - Unclear Unclear [2]
References
1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 4565).
2 Biosynthesis and metabolism of salicylic acid

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