Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9H74VBH6E8
EPA CompTox DTXSID2059148

Structure

InChI Key SEWNAJIUKSTYOP-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1c(Cl)ccc(c1)S(=O)(=O)Cl
InChI
InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Cl2N1O4S1
Molecular Weight 254.92
AlogP 2.18
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 77.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 97-08-5
NORMAN SUSDAT
FDA SRS 9H74VBH6E8
PubChem 7323
ChemSpider 7047.0