Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00200482

Structure

InChI Key MWFDNXJPZUOTJB-UHFFFAOYSA-N
Smiles Cc1cc(cc(Br)c1)[N+](=O)[O-]
InChI
InChI=1S/C7H6BrNO2/c1-5-2-6(8)4-7(3-5)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 52488-28-5
NORMAN SUSDAT
PubChem 104213
ChemSpider 94081.0