Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U2FTM9W2TQ
EPA CompTox DTXSID60161924

Structure

InChI Key PTNTZAYEADFZLE-UHFFFAOYSA-N
Smiles COc1c(cc(cc1)C1=CC(=O)OC1)C(=O)C
InChI
InChI=1S/C13H12O4/c1-8(14)11-5-9(3-4-12(11)16-2)10-6-13(15)17-7-10/h3-6H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H12O4
Molecular Weight 232.07
AlogP 1.84
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 52.6
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 14201-58-2
NORMAN SUSDAT
FDA SRS U2FTM9W2TQ
PubChem 84252
ChemSpider 76009.0