Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8B8TXV456R
EPA CompTox DTXSID7059519

Structure

InChI Key RPKWNMFDAOACCX-UHFFFAOYSA-N
Smiles OS(=O)(=O)c1cc(c(Cl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C6H4ClNO5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,(H,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl1N1O5S1
Molecular Weight 236.95
AlogP 1.49
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 97.51
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 121-18-6
NORMAN SUSDAT
FDA SRS 8B8TXV456R
PubChem 67132
ChemSpider 60479.0