Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8069145

Structure

InChI Key CMKHZJCLDSYCNP-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1cc(Cl)c(cc1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H3ClN2O7S/c7-3-1-6(17(14,15)16)5(9(12)13)2-4(3)8(10)11/h1-2H,(H,14,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Cl1N2O7S1
Molecular Weight 281.93
AlogP 1.4
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 140.65
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 56961-56-9
NORMAN SUSDAT
PubChem 92594
ChemSpider 71966.0