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

Structure

InChI Key OLDMYNWXIGPOCI-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(Br)cc(c1)[N+]([O-])=O
InChI
InChI=1S/C6H3BrN2O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Br1N2O4
Molecular Weight 245.93
AlogP 2.27
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 86.28
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 18242-39-2
NORMAN SUSDAT