Keyword(s): Human Metabolites
Molecule Category Free-form
UNII OE77OKH5BL
EPA CompTox DTXSID4024640

Structure

InChI Key PKJBWOWQJHHAHG-UHFFFAOYSA-N
Smiles Brc1ccc(cc1)-c1ccccc1
InChI
InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/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 92-66-0
NORMAN SUSDAT
FDA SRS OE77OKH5BL
PubChem 7101
ChemSpider 6834.0