Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00672882

Structure

InChI Key KDVPGBVZKTVEIS-UHFFFAOYSA-N
Smiles CCOC=C(C(=O)OCC)C(=O)C(F)F
InChI
InChI=1S/C9H12F2O4/c1-3-14-5-6(7(12)8(10)11)9(13)15-4-2/h5,8H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H12F2O4
Molecular Weight 222.07
AlogP 1.3
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 52.6
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 176969-33-8
NORMAN SUSDAT
PubChem 53395411
ChemSpider 25997151.0