Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1071901

Structure

InChI Key CRELZBHEKSIUDR-UHFFFAOYSA-N
Smiles Cc1c(Br)cc(c(N)n1)[N+](=O)[O-]
InChI
InChI=1S/C6H6BrN3O2/c1-3-4(7)2-5(10(11)12)6(8)9-3/h2H,1H3,(H2,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6Br1N3O2
Molecular Weight 230.96
AlogP 1.64
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 82.05
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 68957-50-6
NORMAN SUSDAT
PubChem 111901
ChemSpider 98521.0