Keyword(s): Human Metabolites
Molecule Category Free-form
UNII UEB8CZR9NP
EPA CompTox DTXSID70160847

Structure

InChI Key XVTWRQCEQFDSBK-UHFFFAOYSA-N
Smiles CC(C)CC(=O)CC(=O)c1ccccc1
InChI
InChI=1S/C13H16O2/c1-10(2)8-12(14)9-13(15)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O2
Molecular Weight 204.12
AlogP 2.87
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 34.14
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 13893-97-5
NORMAN SUSDAT
FDA SRS UEB8CZR9NP
PubChem 83800
ChemSpider 75621.0