Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4067199

Structure

InChI Key STDGBCHZHMQCAE-UHFFFAOYSA-N
Smiles CCCCCc1ccc(cc1)C(=O)OC
InChI
InChI=1S/C13H18O2/c1-3-4-5-6-11-7-9-12(10-8-11)13(14)15-2/h7-10H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H18O2
Molecular Weight 206.13
AlogP 3.21
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 26.3
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 26311-44-4
NORMAN SUSDAT
PubChem 117775
ChemSpider 105252.0