Keyword(s): Human Metabolites
Molecule Category Free-form
UNII L7QWJ4USPC
EPA CompTox DTXSID6044567

Structure

InChI Key VLFBSPUPYFTTNF-UHFFFAOYSA-N
Smiles COc1ccc(CC(C)C=O)cc1
InChI
InChI=1S/C11H14O2/c1-9(8-12)7-10-3-5-11(13-2)6-4-10/h3-6,8-9H,7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O2
Molecular Weight 178.1
AlogP 2.07
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 5462-06-6
NORMAN SUSDAT
FDA SRS L7QWJ4USPC
PubChem 64813
ChemSpider 58345.0