Molecule ID: 10848131

IUPAC Name: (5-acetyl-2,4-dihydroxyphenyl) hydrogen sulfate

Description: The molecule is an acetophenone substituted by hydroxy groups at positions 2 and 4, and by a sulfooxy group at position 5. It is a metabolite of the Chinese medicine 'Shuangdan' granule. It has a role as a xenobiotic metabolite, a rat metabolite, a human xenobiotic metabolite and a human urinary metabolite. It is a member of acetophenones, an aryl sulfate and a member of phenols.

SMILES: CC(=O)c1cc(OS(=O)(=O)O)c(O)cc1O

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

InChI: InChI=1S/C8H8O7S/c1-4(9)5-2-8(15-16(12,13)14)7(11)3-6(5)10/h2-3,10-11H,1H3,(H,12,13,14)

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 0.5