Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 5452CN8QMZ
EPA CompTox DTXSID40359261

Structure

InChI Key BQTRMYJYYNQQGK-UHFFFAOYSA-N
Smiles BrCc1ccc(I)cc1
InChI
InChI=1S/C7H6BrI/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br1I1
Molecular Weight 295.87
AlogP 3.19
Number of Rotational Bond 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 16004-15-2
NORMAN SUSDAT
FDA SRS 5452CN8QMZ
PubChem 954258
ChemSpider 829436.0