Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70519250

Structure

InChI Key JPJMIBGVCGNFQD-UHFFFAOYSA-N
Smiles OC(=O)C(=O)c1csc(NC=O)n1
InChI
InChI=1S/C6H4N2O4S/c9-2-7-6-8-3(1-13-6)4(10)5(11)12/h1-2H,(H,11,12)(H,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4N2O4S1
Molecular Weight 199.99
AlogP 0.63
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 99.85
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 64987-06-0
NORMAN SUSDAT
PubChem 13116693
ChemSpider 13580951.0