Molecule ID: 129615

IUPAC Name: 2-[2-(2,6-dichloro-3-hydroxy-4-methoxyanilino)phenyl]acetic acid

Description: The molecule is an organochlorine compound that is a metabolite of diclofenac having hydroxy and methoxy groups at positions 3' and 4' respectively.. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a secondary amino compound, a monocarboxylic acid, a member of phenols and an aromatic ether. It derives from a diclofenac.

SMILES: COc1cc(Cl)c(Nc2ccccc2CC(=O)O)c(Cl)c1O

SELFIES: [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1][O]

InChI: InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)

Molecular Properties:
- Polar Surface Area: 78.8 Ų
- LogP: 4.1