Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9RG5PXU326
EPA CompTox DTXSID80218626

Structure

InChI Key GOWQBFVDZPZZFA-UHFFFAOYSA-N
Smiles CCOC(=O)C(F)C(=O)OCC
InChI
InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H11F1O4
Molecular Weight 178.06
AlogP 0.45
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 52.6
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 685-88-1
NORMAN SUSDAT
FDA SRS 9RG5PXU326
PubChem 12702
ChemSpider 12180.0