Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3070543

Structure

InChI Key POZXPCYPGRBKIL-UHFFFAOYSA-N
Smiles CCCCc1cc(ccc1C)C(C)=O
InChI
InChI=1S/C13H18O/c1-4-5-6-12-9-13(11(3)14)8-7-10(12)2/h7-9H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 3.54
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 67663-03-0
NORMAN SUSDAT
PubChem 105517
ChemSpider 95155.0