Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20243351

Structure

InChI Key ARLZPYTZGIRZMB-UHFFFAOYSA-N
Smiles CC(=C)C(=O)OCC(CO)(CO)COCC(CO)(CO)CO
InChI
InChI=1S/C14H26O8/c1-11(2)12(20)22-10-14(6-18,7-19)9-21-8-13(3-15,4-16)5-17/h15-19H,1,3-10H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O8
Molecular Weight 322.16
AlogP -1.94
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 136.68
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 97953-20-3
NORMAN SUSDAT
PubChem 44144849
ChemSpider 57494596.0