Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID60222120

Structure

InChI Key JGDURTCBAJOZDJ-UHFFFAOYSA-N
Smiles COCCOC(=O)CCCCCCCCC(=O)OCCOC
InChI
InChI=1S/C16H30O6/c1-19-11-13-21-15(17)9-7-5-3-4-6-8-10-16(18)22-14-12-20-2/h3-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H30O6
Molecular Weight 318.2
AlogP 2.49
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 15.0
Polar Surface Area 71.06
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 71850-03-8
NORMAN SUSDAT
PubChem 172921
ChemSpider 151012.0