Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 23AU5FZB9C
EPA CompTox DTXSID10883240

Structure

InChI Key PMOWTIHVNWZYFI-AATRIKPKSA-N
Smiles OC(=O)/C=C/c1ccccc1O
InChI
InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O3
Molecular Weight 164.05
AlogP 1.49
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 57.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 614-60-8
NORMAN SUSDAT
FDA SRS 23AU5FZB9C
PubChem 637540
ChemSpider 553146.0