Molecule ID: 107911

IUPAC Name: (3R)-5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carboxylic acid

Description: The molecule is a member of the class of isocoumarins that is 1-oxo-3,4-dihydro-2-benzopyran-7-carboxylic acid carrying additional methyl, chloro and hydroxy substituents at positions 3, 5 and 8 respectively. A non-toxic metabolite of the mycotoxin ochratoxin A. It has a role as a bacterial xenobiotic metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a member of isochromanes, a member of isocoumarins, an organochlorine compound, a member of phenols and a member of benzoic acids.

SMILES: C[C@@H]1Cc2c(Cl)cc(C(=O)O)c(O)c2C(=O)O1

SELFIES: [C][C@@H1][C][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring1][O][C][=Branch1][C][=O][O][Ring1][S]

InChI: InChI=1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/t4-/m1/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 3.4