Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8072790

Structure

InChI Key SMJODKZAFKWUJG-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(cc(CCl)c1)[N+](=O)[O-]
InChI
InChI=1S/C7H5ClN2O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H,4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1N2O4
Molecular Weight 215.99
AlogP 2.24
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 86.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 74367-78-5
NORMAN SUSDAT
PubChem 94673
ChemSpider 85422.0