Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6XLF60A5YM
EPA CompTox DTXSID6060181

Structure

InChI Key GPXDNWQSQHFKRB-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(c(SCl)cc1)[N+](=O)[O-]
InChI
InChI=1S/C6H3ClN2O4S/c7-14-6-2-1-4(8(10)11)3-5(6)9(12)13/h1-3H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H3Cl1N2O4S1
Molecular Weight 233.95
AlogP 2.75
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 86.28
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 528-76-7
NORMAN SUSDAT
FDA SRS 6XLF60A5YM
PubChem 68251
ChemSpider 61549.0