Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7052028

Structure

InChI Key LZVVXQDWHWOTMR-UHFFFAOYSA-N
Smiles CC(=O)C/C=C(/C)c1ccccc1
InChI
InChI=1S/C12H14O/c1-10(8-9-11(2)13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O1
Molecular Weight 174.1
AlogP 3.07
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 35151-11-2
NORMAN SUSDAT
PubChem 6438113
ChemSpider 4942613.0