Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40609814

Structure

InChI Key QICCAJUIJTYFGF-UHFFFAOYSA-N
Smiles CCCCOCCOCCOC(=O)CCC(=O)OCCOCCOCCCC
InChI
InChI=1S/C20H38O8/c1-3-5-9-23-11-13-25-15-17-27-19(21)7-8-20(22)28-18-16-26-14-12-24-10-6-4-2/h3-18H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H38O8
Molecular Weight 406.26
AlogP 2.52
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 21.0
Polar Surface Area 89.52
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 701920-77-6
NORMAN SUSDAT
PubChem 20788547
ChemSpider 17983037.0