Keyword(s): Human Metabolites
Molecule Category Free-form
UNII XVY4JM8V79
EPA CompTox DTXSID10192869

Structure

InChI Key XFGPSHWWPIFPNL-UHFFFAOYSA-N
Smiles Fc1ccc(cc1)c1ccc(Br)cc1
InChI
InChI=1S/C12H8BrF/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8Br1F1
Molecular Weight 249.98
AlogP 4.26
Number of Rotational Bond 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 398-21-0
NORMAN SUSDAT
FDA SRS XVY4JM8V79
PubChem 96882
ChemSpider 87475.0