Keyword(s): Human Metabolites
Molecule Category Free-form
UNII DZ8M2RM8MF
EPA CompTox DTXSID00220569

Structure

InChI Key AKHSBAVQPIRVAG-UHFFFAOYSA-N
Smiles O=C1Cc2c(cccc2)C(=O)O1
InChI
InChI=1S/C9H6O3/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H6O3
Molecular Weight 162.03
AlogP 0.93
Hydrogen Bond Acceptor 3.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 703-59-3
NORMAN SUSDAT
FDA SRS DZ8M2RM8MF
PubChem 12801
ChemSpider 12274.0