Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068522

Structure

InChI Key KRNAJRBXIMJEFF-UHFFFAOYSA-N
Smiles CCCCCCc1ccc(C=O)cc1
InChI
InChI=1S/C13H18O/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-11H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 3.62
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 17.07
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 49763-69-1
NORMAN SUSDAT
PubChem 170813
ChemSpider 149339.0