Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50351312

Structure

InChI Key UUBKWODOINKONV-UHFFFAOYSA-N
Smiles C1=COC(=C1)C2=NNC(=S)O2
InChI
InChI=1S/C6H4N2O2S/c11-6-8-7-5(10-6)4-2-1-3-9-4/h1-3H,(H,8,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4N2O2S1
Molecular Weight 168.0
AlogP 1.62
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 52.06
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 13239-11-7
NORMAN SUSDAT
PubChem 697191
ChemSpider 607412.0