Keyword(s): Human Metabolites
Molecule Category Free-form
UNII J77BU43MZU
EPA CompTox DTXSID8041537

Structure

InChI Key BWTGFYQZOUAOQW-UHFFFAOYSA-N
Smiles ClC1=C(C(=O)SS1)c2ccccc2
InChI
InChI=1S/C9H5ClOS2/c10-8-7(9(11)13-12-8)6-4-2-1-3-5-6/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H5Cl1O1S2
Molecular Weight 227.95
AlogP 3.49
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 2425-05-0
NORMAN SUSDAT
FDA SRS J77BU43MZU