Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 2D3DP73PWF
EPA CompTox DTXSID10177419

Structure

InChI Key BOBIZYYFYLLRAH-UHFFFAOYSA-N
Smiles Clc1ccc2oc(=S)[nH]c2c1
InChI
InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H4Cl1N1O1S1
Molecular Weight 184.97
AlogP 2.77
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 26.03
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 22876-19-3
NORMAN SUSDAT
FDA SRS 2D3DP73PWF
PubChem 708870
ChemSpider 618126.0