Keyword(s): Human Metabolites
Molecule Category Free-form
UNII M15N21L9HT
EPA CompTox DTXSID50184248

Structure

InChI Key LAUCCQWGVCJGFT-UHFFFAOYSA-N
Smiles Clc1nsnc1N1CCOCC1
InChI
InChI=1S/C6H8ClN3OS/c7-5-6(9-12-8-5)10-1-3-11-4-2-10/h1-4H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H8Cl1N3O1S1
Molecular Weight 205.01
AlogP 1.03
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 38.25
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 30165-96-9
NORMAN SUSDAT
FDA SRS M15N21L9HT
PubChem 121645
ChemSpider 108540.0