Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90371317

Structure

InChI Key OIIFPRVLJLLMOZ-UHFFFAOYSA-N
Smiles OC(=O)CCC(F)(F)C(F)(F)Br
InChI
InChI=1S/C5H5BrF4O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H2,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5Br1F4O2
Molecular Weight 251.94
AlogP 2.47
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 37.3
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 234443-22-2
NORMAN SUSDAT
PubChem 2736377
ChemSpider 2018048.0