Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80240427

Structure

InChI Key LJJIVMPTNVPYMN-UHFFFAOYSA-N
Smiles CCCC(=O)Oc1ccc(CC)cc1
InChI
InChI=1S/C12H16O2/c1-3-5-12(13)14-11-8-6-10(4-2)7-9-11/h6-9H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O2
Molecular Weight 192.12
AlogP 2.95
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 94087-47-5
NORMAN SUSDAT
PubChem 94887
ChemSpider 85614.0