Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 675GCK0Q9T
EPA CompTox DTXSID20234921

Structure

InChI Key PVYNQUCHNJGHBG-UHFFFAOYSA-N
Smiles Clc1nc(=S)nc(Cl)[nH]1
InChI
InChI=1S/C3HCl2N3S/c4-1-6-2(5)8-3(9)7-1/h(H,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C3H1Cl2N3S1
Molecular Weight 180.93
AlogP 1.47
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 38.67
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 85665-55-0
NORMAN SUSDAT
FDA SRS 675GCK0Q9T
PubChem 11970985
ChemSpider 10144366.0