Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50867448

Structure

InChI Key SQVJYNSGAXORSQ-UHFFFAOYSA-N
Smiles CC1OC(CC(=C1)C)c2ccccc2
InChI
InChI=1S/C13H16O/c1-10-8-11(2)14-13(9-10)12-6-4-3-5-7-12/h3-8,11,13H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16O1
Molecular Weight 188.12
AlogP 3.48
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 68039-41-8
NORMAN SUSDAT
PubChem 107070
ChemSpider 96346.0