B1T

2,2'-sulfanediylbis(4,6-dichlorophenol)

Created:	2008-11-04
Last modified:	2011-06-04

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4 entries where B1T is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	25
Chiral Atom Count	0
Bond Count	26
Aromatic Bond Count	12

2D diagram of B1T

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Chemical Component Summary
Name	2,2'-sulfanediylbis(4,6-dichlorophenol)
Systematic Name (OpenEye OEToolkits)	2,4-dichloro-6-(3,5-dichloro-2-hydroxy-phenyl)sulfanyl-phenol
Formula	C₁₂ H₆ Cl₄ O₂ S
Molecular Weight	356.052
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc2cc(Cl)cc(Sc1cc(Cl)cc(Cl)c1O)c2O
SMILES	CACTVS	3.341	Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O
SMILES	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl
Canonical SMILES	CACTVS	3.341	Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1c(cc(c(c1Sc2cc(cc(c2O)Cl)Cl)O)Cl)Cl
InChI	InChI	1.03	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	InChI	1.03	JFIOVJDNOJYLKP-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB04813
Name	Bithionol
Groups	approved withdrawn
Description	Bithionol, formerly marketed as an active ingredient in various topical drug products, was shown to be a potent photosensitizer with the potential to cause serious skin disorders. Approvals of the NDA's for bithionol drug products were withdrawn on October 24, 1967 (see the Federal Register of October 31, 1967 (32 FR 15046)).
Synonyms	2-Hydroxy-3,5-dichlorophenyl sulfide Bithionolum 2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide 2,2'-Thiobis(4,6-dichlorophenol) Bis(3,5-dichloro-2-hydroxyphenyl) sulfide Bithionol 2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenylsulfide 2,2'-sulfanediylbis(4,6-dichlorophenol) 2-Hydroxy-3,5-dichlorophenyl sulphide Bithionol sulfide Bithionolate Bitionol Bithionolate sodium
Categories	Anthelmintics Anti-Acne Preparations Anti-Acne Preparations for Topical Use Anti-Infective Agents Anti-Infective Agents, Local Antiparasitic Agents Antiparasitic Products, Insecticides and Repellents Antiplatyhelmintic Agents Antitrematodals Benzene Derivatives Dermatologicals Phenols Preparations Containing Sulfur
ATC-Code	D10AB01 P02BX01
CAS number	97-18-7

Related Resource References

Resource Name	Reference
Pharos	CHEMBL290106
PubChem	2406
ChEMBL	CHEMBL290106
ChEBI	CHEBI:3131
CCDC/CSD	KESXIP

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.