Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10209784

Structure

InChI Key KZNXALJXBRSMFL-UHFFFAOYSA-N
Smiles Cc1ccc(Br)cc1[N+](=O)[O-]
InChI
InChI=1S/C7H6BrNO2/c1-5-2-3-6(8)4-7(5)9(10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Br1N1O2
Molecular Weight 214.96
AlogP 2.67
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 43.14
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 60956-26-5
NORMAN SUSDAT
PubChem 123546
ChemSpider 110140.0