Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80161446

Structure

InChI Key LFMYKNVKLMQSJV-UHFFFAOYSA-N
Smiles CCOC(=O)Cc1ccc(cc1)C(C)C
InChI
InChI=1S/C13H18O2/c1-4-15-13(14)9-11-5-7-12(8-6-11)10(2)3/h5-8,10H,4,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O2
Molecular Weight 206.13
AlogP 2.92
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 14062-21-6
NORMAN SUSDAT
PubChem 84176
ChemSpider 74319.0