Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3052270

Structure

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

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O1
Molecular Weight 174.1
AlogP 2.94
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 60405-50-7
NORMAN SUSDAT
PubChem 6504545
ChemSpider 5004877.0