Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 8Q828X65NB
EPA CompTox DTXSID90208679

Structure

InChI Key OJYSHGUXHULIBN-UHFFFAOYSA-N
Smiles Cc1cc(S)c(C)cc1Cl
InChI
InChI=1S/C8H9ClS/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9Cl1S1
Molecular Weight 172.01
AlogP 3.25
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 59962-29-7
NORMAN SUSDAT
FDA SRS 8Q828X65NB
PubChem 108862
ChemSpider 97897.0