Keyword(s): Human Metabolites
Molecule Category Free-form
UNII VEP8CR4F7Z
EPA CompTox DTXSID10174882

Structure

InChI Key GLVAUXMKXKUEEA-UHFFFAOYSA-N
Smiles CCC(=O)CCc1ccccc1
InChI
InChI=1S/C11H14O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O1
Molecular Weight 162.1
AlogP 2.6
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 20795-51-1
NORMAN SUSDAT
FDA SRS VEP8CR4F7Z
PubChem 88701
ChemSpider 80036.0