Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WV8FP23VBE
EPA CompTox DTXSID60177747

Structure

InChI Key XTYLRVPBHHRTMS-UHFFFAOYSA-N
Smiles Cc1c(ccc(Cl)c1)N=C=S
InChI
InChI=1S/C8H6ClNS/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6Cl1N1S1
Molecular Weight 182.99
AlogP 3.38
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 12.36
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 23165-53-9
NORMAN SUSDAT
FDA SRS WV8FP23VBE
PubChem 90021
ChemSpider 81267.0