Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20206603

Structure

InChI Key SUFHTGUFPKPKJF-UHFFFAOYSA-N
Smiles CC(=O)Nc1c(scc1)[N+](=O)[O-]
InChI
InChI=1S/C6H6N2O3S/c1-4(9)7-5-2-3-12-6(5)8(10)11/h2-3H,1H3,(H,7,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6N2O3S1
Molecular Weight 186.01
AlogP 2.26
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 75.73
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 57893-25-1
NORMAN SUSDAT
PubChem 3044935
ChemSpider 2307782.0