Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20161809

Structure

InChI Key RVHCOKLJDUVNOR-UHFFFAOYSA-N
Smiles CC(=O)CCCCc1ccccc1
InChI
InChI=1S/C12H16O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-4,8-9H,5-7,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O1
Molecular Weight 176.12
AlogP 2.99
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 14171-89-2
NORMAN SUSDAT
PubChem 26530
ChemSpider 24711.0