Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00715743

Structure

InChI Key BLXCWAINNUGTQE-UHFFFAOYSA-N
Smiles CCCCCCCCCCCC1CC(O)=C(CCCCCC)C(=O)O1
InChI
InChI=1S/C22H40O3/c1-3-5-7-9-10-11-12-13-14-16-19-18-21(23)20(22(24)25-19)17-15-8-6-4-2/h19,23H,3-18H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H40O3
Molecular Weight 352.3
AlogP 7.01
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 46.53
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 136890-21-6
NORMAN SUSDAT
PubChem 54684708
ChemSpider 11466709.0