Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2QFZ6JJ5YH
EPA CompTox DTXSID40216845

Structure

InChI Key IRSJDVYTJUCXRV-UHFFFAOYSA-N
Smiles CCOC(=O)C(F)(F)Br
InChI
InChI=1S/C4H5BrF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H5Br1F2O2
Molecular Weight 201.94
AlogP 1.54
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 667-27-6
NORMAN SUSDAT
FDA SRS 2QFZ6JJ5YH
PubChem 69585
ChemSpider 62789.0