Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80200465

Structure

InChI Key VRNMLRLXNNNMIN-UHFFFAOYSA-N
Smiles Cc1cc(C2CCCC2)c(O)c(C)c1
InChI
InChI=1S/C13H18O/c1-9-7-10(2)13(14)12(8-9)11-5-3-4-6-11/h7-8,11,14H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O1
Molecular Weight 190.14
AlogP 3.67
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 52479-94-4
NORMAN SUSDAT
PubChem 104208
ChemSpider 94078.0