Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MP7B2SX84W
EPA CompTox DTXSID2059930

Structure

InChI Key JMKJCPUVEMZGEC-UHFFFAOYSA-N
Smiles COC(=O)C(F)(F)C(F)(F)F
InChI
InChI=1S/C4H3F5O2/c1-11-2(10)3(5,6)4(7,8)9/h1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H3F5O2
Molecular Weight 178.01
AlogP 1.36
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 26.3
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 378-75-6
NORMAN SUSDAT
FDA SRS MP7B2SX84W
PubChem 9783
ChemSpider 9400.0