Keyword(s): Human Metabolites
Molecule Category Free-form
UNII FDZ3GSM63X
EPA CompTox DTXSID1063510

Structure

InChI Key COZWQPZDKVIVFS-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccc(Cl)c(c1)S(=O)(=O)Cl
InChI
InChI=1S/C6H3Cl2NO4S/c7-5-2-1-4(9(10)11)3-6(5)14(8,12)13/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 4533-95-3
NORMAN SUSDAT
FDA SRS FDZ3GSM63X
PubChem 20630
ChemSpider 19427.0