Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5TK5I9N0LM
EPA CompTox DTXSID5059371

Structure

InChI Key NJEMMCIKSMMBDM-UHFFFAOYSA-N
Smiles CCOCCOC(=O)CCCCC(=O)OCCOCC
InChI
InChI=1S/C14H26O6/c1-3-17-9-11-19-13(15)7-5-6-8-14(16)20-12-10-18-4-2/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H26O6
Molecular Weight 290.17
AlogP 1.71
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 71.06
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 109-44-4
NORMAN SUSDAT
FDA SRS 5TK5I9N0LM
PubChem 7987
ChemSpider 7698.0