Keyword(s): Human Metabolites
Molecule Category Free-form
UNII U6QN8431MF
EPA CompTox DTXSID80184610

Structure

InChI Key MURNIACGGUSMAP-UHFFFAOYSA-N
Smiles Nc1c(Cl)ccc2nsnc12
InChI
InChI=1S/C6H4ClN3S/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4Cl1N3S1
Molecular Weight 184.98
AlogP 1.93
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Polar Surface Area 51.8
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 30536-19-7
NORMAN SUSDAT
FDA SRS U6QN8431MF
PubChem 771620
ChemSpider 674585.0