Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80865710

Structure

InChI Key IZQUWQPXCQLTJY-UHFFFAOYSA-N
Smiles CC(C)c1ccc(cc1)C(C)C=O
InChI
InChI=1S/C12H16O/c1-9(2)11-4-6-12(7-5-11)10(3)8-13/h4-10H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O1
Molecular Weight 176.12
AlogP 3.11
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 34291-99-1
NORMAN SUSDAT
PubChem 118146
ChemSpider 105582.0