Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3066219

Structure

InChI Key MUHLVSZIVTURCZ-UHFFFAOYSA-N
Smiles Nc1c(Br)cc(cc1C#N)[N+](=O)[O-]
InChI
InChI=1S/C7H4BrN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Br1N3O2
Molecular Weight 240.95
AlogP 1.81
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 92.95
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 17601-94-4
NORMAN SUSDAT
PubChem 87173
ChemSpider 78637.0