Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XS4J9N72WD
EPA CompTox DTXSID4061250

Structure

InChI Key SEVSMVUOKAMPDO-UHFFFAOYSA-N
Smiles CC(=O)Oc1ccc(C=O)cc1
InChI
InChI=1S/C9H8O3/c1-7(11)12-9-4-2-8(6-10)3-5-9/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H8O3
Molecular Weight 164.05
AlogP 1.42
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 878-00-2
NORMAN SUSDAT
FDA SRS XS4J9N72WD
PubChem 70144
ChemSpider 63332.0