Molecule ID: 3052567

IUPAC Name: 2-[2-(2,6-dichloro-4-hydroxyanilino)-5-hydroxyphenyl]acetic acid

Description: The molecule is a monocarboxylic acid that is the 4',5-dihydroxylated metabolite of diclofenac. It has a role as a drug metabolite and a drug allergen. It is a dichlorobenzene, a monocarboxylic acid, a secondary amino compound and a member of phenols. It derives from a diclofenac.

SMILES: O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cc(O)cc1Cl

SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][Cl]

InChI: InChI=1S/C14H11Cl2NO4/c15-10-5-9(19)6-11(16)14(10)17-12-2-1-8(18)3-7(12)4-13(20)21/h1-3,5-6,17-19H,4H2,(H,20,21)

Molecular Properties:
- Polar Surface Area: 89.8 Ų
- LogP: 3.6