Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40170110

Structure

InChI Key VURIDHCIBBJUDI-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO
InChI
InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)26-19-21(16-22,17-23)18-24/h22-24H,2-19H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H42O5
Molecular Weight 374.3
AlogP 3.97
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 19.0
Polar Surface Area 86.99
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 17630-08-9
NORMAN SUSDAT
PubChem 87202
ChemSpider 78663.0