Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LAV9W5N9D9
EPA CompTox DTXSID50179452

Structure

InChI Key RMRKDYNVZWKAFP-UHFFFAOYSA-N
Smiles COc1ccc2CC(=O)CCc2c1
InChI
InChI=1S/C11H12O2/c1-13-11-5-3-8-6-10(12)4-2-9(8)7-11/h3,5,7H,2,4,6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12O2
Molecular Weight 176.08
AlogP 1.75
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 2472-22-2
NORMAN SUSDAT
FDA SRS LAV9W5N9D9
PubChem 75582
ChemSpider 718.0