Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6067543

Structure

InChI Key NQUNIMFHIWQQGJ-UHFFFAOYSA-N
Smiles [O-]C(=O)c1c(ccc(SC#N)c1)[N+](=O)[O-]
InChI
InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H4N2O4S1
Molecular Weight 223.99
AlogP 1.87
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 104.23
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 30211-77-9
NORMAN SUSDAT
PubChem 92266
ChemSpider 83300.0