Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6XE3SF241Y
EPA CompTox DTXSID60174332

Structure

InChI Key KQJQPCJDKBKSLV-UHFFFAOYSA-N
Smiles Brc1cc(C=C)ccc1
InChI
InChI=1S/C8H7Br/c1-2-7-4-3-5-8(9)6-7/h2-6H,1H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H7Br1
Molecular Weight 181.97
AlogP 3.09
Number of Rotational Bond 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 2039-86-3
NORMAN SUSDAT
FDA SRS 6XE3SF241Y
PubChem 74870
ChemSpider 67434.0