Marvin  08220717372D          

 19 20  0  0  0  0            999 V2000
    2.1434   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7425    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.7425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.7325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.7425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.7325    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 14  2  0  0  0  0
  8  2  1  0  0  0  0
 14  1  1  0  0  0  0
  1 16  2  0  0  0  0
 16 18  1  0  0  0  0
 18  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  6  4  1  0  0  0  0
  4 19  2  0  0  0  0
  6 10  2  0  0  0  0
 19 12  1  0  0  0  0
 12  5  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:3131

> <NAME>
bithionol

> <DEFINITION>
An aryl sulfide that is diphenyl sulfide in which each phenyl group is substituted at position 2 by hydroxy and at positions 3 and 5 by chlorine. A fungicide and anthelmintic, it was used in various topical drug products for the treatment of liver flukes, but withdrawn after being shown to be a potent photosensitizer with the potential to cause serious skin disorders.

> <STAR>
3

> <SYNONYM>
Bithionol sulfide; Bithionol; Bithin; Bis(3,5-dichloro-2-hydroxyphenyl) sulfide; 2-Hydroxy-3,5-dichlorophenyl sulfide; 2,2'-Thiobis(4,6-dichlorophenol); 2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide

> <IUPAC_NAME>
2,2'-sulfanediylbis(4,6-dichlorophenol)

> <FORMULA>
C12H6Cl4O2S

> <MASS>
356.05164

> <MONOISOTOPIC_MASS>
353.88426

> <CHARGE>
0

> <SMILES>
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O

> <INCHI>
InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H

> <INCHIKEY>
JFIOVJDNOJYLKP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2003535

> <CAS_REGISTRY_NUMBER>
97-18-7

> <CHEMIDPLUS>
97-18-7

> <DRUGBANK_ACCESSION>
DB04813

> <KEGG_COMPOUND_ACCESSION>
C07967

> <KEGG_DRUG_ACCESSION>
D00802

> <LINCS_ACCESSION>
LSM-2862

> <NIST_CHEMISTRY_WEBBOOK>
97-18-7

> <PDBECHEM_ACCESSION>
B1T

> <PESTICIDES_ACCESSION>
bithionol

> <WIKIPEDIA_ACCESSION>
Bithionol

> <PUBMED_CITATION>
17129675; 24495391

$$$$