Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 7QV72TL0BQ
EPA CompTox DTXSID50201808

Structure

InChI Key IGMOABJCVUOIRU-UHFFFAOYSA-N
Smiles FC=1C=CC(=C(Br)C1)C=2C=CC=CC2
InChI
InChI=1/C12H8BrF/c13-12-8-10(14)6-7-11(12)9-4-2-1-3-5-9/h1-8H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H8BrF
Molecular Weight 249.98
AlogP 4.26
Number of Rotational Bond 1.0
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 53591-98-3
NORMAN SUSDAT
FDA SRS 7QV72TL0BQ
PubChem 104543