Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 42LI8TAT6J
EPA CompTox DTXSID0029218

Structure

InChI Key URFPRAHGGBYNPW-UHFFFAOYSA-N
Smiles CCc1ccc(Br)cc1
InChI
InChI=1S/C8H9Br/c1-2-7-3-5-8(9)6-4-7/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Br1
Molecular Weight 183.99
AlogP 3.01
Number of Rotational Bond 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 1585-07-5
NORMAN SUSDAT
FDA SRS 42LI8TAT6J
PubChem 15313
ChemSpider 7383.0