Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5065481

Structure

InChI Key HBEFYGYBMKPNSZ-UHFFFAOYSA-N
Smiles ClC(=O)Sc1ccccc1
InChI
InChI=1S/C7H5ClOS/c8-7(9)10-6-4-2-1-3-5-6/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl1O1S1
Molecular Weight 171.97
AlogP 3.14
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 13464-19-2
NORMAN SUSDAT
PubChem 83493
ChemSpider 63671.0