Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8070968

Structure

InChI Key NJTHPOSQGFJTDP-UHFFFAOYSA-N
Smiles OC(=O)c1c(NS(=O)(=O)c2cc(c(Cl)cc2)[N+](=O)[O-])cccc1
InChI
InChI=1S/C13H9ClN2O6S/c14-10-6-5-8(7-12(10)16(19)20)23(21,22)15-11-4-2-1-3-9(11)13(17)18/h1-7,15H,(H,17,18)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9Cl1N2O6S1
Molecular Weight 355.99
AlogP 2.75
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 126.61
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 68003-38-3
NORMAN SUSDAT
PubChem 106350
ChemSpider 95761.0