Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50147095

Structure

InChI Key WVGDLTQPAQUBMO-UHFFFAOYSA-N
Smiles CC(C)c1cc(C=O)cc(C(C)C)c1O
InChI
InChI=1S/C13H18O2/c1-8(2)11-5-10(7-14)6-12(9(3)4)13(11)15/h5-9,15H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O2
Molecular Weight 206.13
AlogP 3.45
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 37.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 10537-86-7
NORMAN SUSDAT
PubChem 82712
ChemSpider 74642.0