Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50162940

Structure

InChI Key FCOGYPACUCYJOO-UHFFFAOYSA-N
Smiles CCOCC(=O)OC(=O)COCC
InChI
InChI=1S/C8H14O5/c1-3-11-5-7(9)13-8(10)6-12-4-2/h3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H14O5
Molecular Weight 190.08
AlogP 0.13
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 61.83
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 14521-87-0
NORMAN SUSDAT
PubChem 84489
ChemSpider 76218.0