Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2CL5F050J7
EPA CompTox DTXSID7059147

Structure

InChI Key JAANTSGNTKWLFA-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H6ClNO4S/c1-14(12,13)5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6Cl1N1O4S1
Molecular Weight 234.97
AlogP 1.65
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 97-07-4
NORMAN SUSDAT
FDA SRS 2CL5F050J7
PubChem 66796
ChemSpider 60161.0