Keyword(s): Human Metabolites
Molecule Category Free-form
UNII O7I53K56S8
EPA CompTox DTXSID5024639

Structure

InChI Key USYQKCQEVBFJRP-UHFFFAOYSA-N
Smiles Brc1cc(ccc1)c1ccccc1
InChI
InChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9Br1
Molecular Weight 231.99
AlogP 4.12
Number of Rotational Bond 1.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 2113-57-7
NORMAN SUSDAT
FDA SRS O7I53K56S8
PubChem 16449
ChemSpider 15595.0