Keyword(s): Human Metabolites
Molecule Category Free-form
UNII Y79C66POM1
EPA CompTox DTXSID0061618

Structure

InChI Key FAXUIYJKGGUCBO-UHFFFAOYSA-N
Smiles COc1cc(C(=O)C)c(OC)cc1
InChI
InChI=1S/C10H12O3/c1-7(11)9-6-8(12-2)4-5-10(9)13-3/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O3
Molecular Weight 180.08
AlogP 1.91
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 35.53
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 1201-38-3
NORMAN SUSDAT
FDA SRS Y79C66POM1
PubChem 70991
ChemSpider 63208.0