Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 48GAW2Q2G8
EPA CompTox DTXSID80185945

Structure

InChI Key JIXGRXJTSCZWNB-UHFFFAOYSA-N
Smiles ClCc1csc2c1cccc2
InChI
InChI=1S/C9H7ClS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6H,5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7Cl1S1
Molecular Weight 182.0
AlogP 3.64
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 1.0
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3216-47-5
NORMAN SUSDAT
FDA SRS 48GAW2Q2G8
PubChem 76680
ChemSpider 69141.0