Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068946

Structure

InChI Key IWPCQYNYKGMVEC-UHFFFAOYSA-N
Smiles O=C1CCC/C/1=C/CCc1ccccc1
InChI
InChI=1S/C14H16O/c15-14-11-5-10-13(14)9-4-8-12-6-2-1-3-7-12/h1-3,6-7,9H,4-5,8,10-11H2/b13-9-

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H16O1
Molecular Weight 200.12
AlogP 3.3
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 54322-81-5
NORMAN SUSDAT
PubChem 108235
ChemSpider 97301.0