Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20381984

Structure

InChI Key SBSFDYRKNUCGBZ-UHFFFAOYSA-N
Smiles Fc1cc(Br)ccc1OC(F)(F)F
InChI
InChI=1S/C7H3BrF4O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H3Br1F4O1
Molecular Weight 257.93
AlogP 3.49
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 9.23
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 105529-58-6
NORMAN SUSDAT
PubChem 2782217
ChemSpider 2062380.0