Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70161450

Structure

InChI Key DADSQEKJVIEJHZ-UHFFFAOYSA-N
Smiles ClC1=C(CSc2c1cccc2)C=O
InChI
InChI=1S/C10H7ClOS/c11-10-7(5-12)6-13-9-4-2-1-3-8(9)10/h1-5H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7Cl1O1S1
Molecular Weight 209.99
AlogP 2.94
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 14063-83-3
NORMAN SUSDAT
PubChem 84181
ChemSpider 75879.0