Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 37W3JKB4JA
EPA CompTox DTXSID00166751

Structure

InChI Key JDAXHCJXSLHZAG-UHFFFAOYSA-N
Smiles O=c1[nH]c2c([nH]1)c(=O)[nH]c(=S)[nH]2
InChI
InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4N4O2S1
Molecular Weight 184.01
AlogP 0.05
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Polar Surface Area 94.92
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 15986-31-9
NORMAN SUSDAT
FDA SRS 37W3JKB4JA
PubChem 3034255
ChemSpider 2298750.0