Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50352925

Structure

InChI Key BPMUIFQVTOCTEL-UHFFFAOYSA-N
Smiles C1=NC2=CC(=C(C=C2N=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H4BrN3O2/c9-5-3-6-7(11-2-1-10-6)4-8(5)12(13)14/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4Br1N3O2
Molecular Weight 252.95
AlogP 2.3
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 68.92
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 113269-09-3
NORMAN SUSDAT
PubChem 736108
ChemSpider 643248.0