Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6O75P6P53Y
EPA CompTox DTXSID20864984

Structure

InChI Key ABXLQQAKBRIHIT-UHFFFAOYSA-N
Smiles O=C(OCC(CC)CCCC)CCCC(=O)OCC(CC)CCCC
InChI
InChI=1/C21H40O4/c1-5-9-12-18(7-3)16-24-20(22)14-11-15-21(23)25-17-19(8-4)13-10-6-2/h18-19H,5-17H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H40O4
Molecular Weight 356.29
AlogP 5.68
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 16.0
Polar Surface Area 52.6
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 21302-20-5
NORMAN SUSDAT
FDA SRS 6O75P6P53Y
PubChem 89482