Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70916725

Structure

InChI Key JYTAOLSNJPFUNZ-UHFFFAOYSA-N
Smiles OCC(CO)(COCOCC(CO)(COCC(CO)(CO)CC)CC)CC
InChI
InChI=1/C19H40O8/c1-4-17(7-20,8-21)12-25-14-19(6-3,11-24)15-27-16-26-13-18(5-2,9-22)10-23/h20-24H,4-16H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H40O8
Molecular Weight 396.27
AlogP 0.14
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 18.0
Polar Surface Area 128.84
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 93983-22-3
NORMAN SUSDAT
PubChem 3023234