Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WW2WN82BTR
EPA CompTox DTXSID90233582

Structure

InChI Key NBNZUDHERZHGTE-UHFFFAOYSA-N
Smiles CCC(=O)Oc1ccc(CCC(=O)C)cc1
InChI
InChI=1S/C13H16O3/c1-3-13(15)16-12-8-6-11(7-9-12)5-4-10(2)14/h6-9H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O3
Molecular Weight 220.11
AlogP 2.52
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 84604-41-1
NORMAN SUSDAT
FDA SRS WW2WN82BTR
PubChem 95847
ChemSpider 86525.0