Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 23NTH4Q68A
EPA CompTox DTXSID20221598

Structure

InChI Key UGLVGAQTGSVVNK-UHFFFAOYSA-N
Smiles Nc1c(O)c(c(cc1)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O6S/c7-3-1-2-4(15(12,13)14)5(6(3)9)8(10)11/h1-2,9H,7H2,(H,12,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N2O6S1
Molecular Weight 233.99
AlogP 0.13
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 143.76
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 71411-74-0
NORMAN SUSDAT
FDA SRS 23NTH4Q68A
PubChem 5486397
ChemSpider 4588922.0