Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BV2SOC34W3
EPA CompTox DTXSID70182842

Structure

InChI Key OBRJNJHIDOWUTJ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(c(Cl)cc(Cl)c1)[N+](=O)[O-]
InChI
InChI=1S/C6H2Cl2N2O4/c7-3-1-4(8)6(10(13)14)5(2-3)9(11)12/h1-2H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H2Cl2N2O4
Molecular Weight 235.94
AlogP 2.81
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 86.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 28689-08-9
NORMAN SUSDAT
FDA SRS BV2SOC34W3
PubChem 120009
ChemSpider 107137.0