Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9066754

Structure

InChI Key OYNIIKHNXNPSAG-UHFFFAOYSA-N
Smiles [O-]C(=O)COc1ccc(C=O)cc1
InChI
InChI=1S/C9H8O4/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-5H,6H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O4
Molecular Weight 180.04
AlogP 0.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 63.6
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 22042-71-3
NORMAN SUSDAT
PubChem 89177
ChemSpider 80473.0