Keyword(s): Human Metabolites
Molecule Category Free-form
UNII JPB68RZ6WP
EPA CompTox DTXSID8059138

Structure

InChI Key KIMXIMWZIRTKCQ-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1c(N)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O4S/c1-14(12,13)7-4-5(9(10)11)2-3-6(7)8/h2-4H,8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H8N2O4S1
Molecular Weight 216.02
AlogP 0.58
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 103.3
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 96-74-2
NORMAN SUSDAT
FDA SRS JPB68RZ6WP
PubChem 66785
ChemSpider 60150.0