Keyword(s): Human Metabolites
Molecule Category Free-form
UNII G9PO1G721T
EPA CompTox DTXSID1020936

Structure

InChI Key FQSUTLQHSDLLAN-UHFFFAOYSA-N
Smiles CCNC(=O)Nc1ncc(s1)[N+](=O)[O-]
InChI
InChI=1S/C6H8N4O3S/c1-2-7-5(11)9-6-8-3-4(14-6)10(12)13/h3H,2H2,1H3,(H2,7,8,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8N4O3S1
Molecular Weight 216.03
AlogP 1.4
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 100.65
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 139-94-6
NORMAN SUSDAT
FDA SRS G9PO1G721T
PubChem 8776
ChemSpider 8446.0