Keyword(s): Human Metabolites
Molecule Category Free-form
UNII ZU5JD6BHB3
EPA CompTox DTXSID4059178

Structure

InChI Key JXRGUPLJCCDGKG-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(cc1)S(=O)(=O)Cl
InChI
InChI=1S/C6H4ClNO4S/c7-13(11,12)6-3-1-5(2-4-6)8(9)10/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl1N1O4S1
Molecular Weight 220.95
AlogP 1.52
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 77.28
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 98-74-8
NORMAN SUSDAT
FDA SRS ZU5JD6BHB3
PubChem 7404
ChemSpider 7126.0