Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID6066943

Structure

InChI Key XKHWTDCFQVKNHW-UHFFFAOYSA-N
Smiles OC(=O)c1c[nH]c(=S)[nH]c1=O
InChI
InChI=1S/C5H4N2O3S/c8-3-2(4(9)10)1-6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4N2O3S1
Molecular Weight 171.99
AlogP 0.17
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 83.31
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 23945-50-8
NORMAN SUSDAT
PubChem 3002041
ChemSpider 2273254.0