Keyword(s): Human Metabolites
Molecule Category Free-form
UNII R6MU0U9L45
EPA CompTox DTXSID20238929

Structure

InChI Key JNFDQAYPZCYWLD-UHFFFAOYSA-N
Smiles CCOCCOCCOC(=O)C1CCC(CC1)C(=O)OCCOCCOCC
InChI
InChI=1S/C20H36O8/c1-3-23-9-11-25-13-15-27-19(21)17-5-7-18(8-6-17)20(22)28-16-14-26-12-10-24-4-2/h17-18H,3-16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H36O8
Molecular Weight 404.24
AlogP 1.99
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 16.0
Polar Surface Area 89.52
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 922165-31-9
NORMAN SUSDAT
FDA SRS R6MU0U9L45
PubChem 25116113
ChemSpider 23353641.0