Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60864983

Structure

InChI Key TUVXRDNMAFEUBI-UHFFFAOYSA-N
Smiles CC1(C)CCCC23CCC(C)(CC12)C(=O)O3
InChI
InChI=1S/C14H22O2/c1-12(2)5-4-6-14-8-7-13(3,9-10(12)14)11(15)16-14/h10H,4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H22O2
Molecular Weight 222.16
AlogP 3.3
Hydrogen Bond Acceptor 2.0
Polar Surface Area 26.3
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 21280-29-5
NORMAN SUSDAT
PubChem 89479
ChemSpider 80757.0