Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70183839

Structure

InChI Key YKSXEJZFIQAUHJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(Cl)c(Br)cc1
InChI
InChI=1S/C6H3BrClNO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Br1Cl1N1O2
Molecular Weight 234.9
AlogP 3.01
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 29682-39-1
NORMAN SUSDAT
PubChem 34667
ChemSpider 31905.0