Bithionol

Product Information

Molecular Formula:
C12H6Cl4O2S
Molecular Weight:
356.05
Description
Bithionol is a clinically approved anti-parasitic drug. It has been shown to inhibit solid tumor growth in several preclinical cancer models. It caused dose-dependent cytotoxicity against all ovarian cancer cell lines.
Synonyms
Actamer; Bitin; CP 3438; CP-3438; CP3438; Lorothidol; NSC 47129; NSC-47129; NSC47129
IUPAC Name
2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol
Canonical SMILES
C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl
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
InChI Key
JFIOVJDNOJYLKP-UHFFFAOYSA-N
Boiling Point
444.7°C at 760 mmHg
Melting Point
188°C
Purity
>98%
Density
1.61 g/cm3
Solubility
Soluble in DMSO (20mg/mL)
Appearance
White to Off-white Solid
Application
Bithionol is one of the biocides commonly used in metalworking fluids.
Storage
Store at -20°C
LogP
log Kow = 5.91 (est)
Vapor Pressure
1.1e-09 mmHg at 99 °F
Henry's Law Constant
1.0X10-13 atm-cu m/mol at 25 °C (est)
Decomposition
When heated to decomposition it emits very toxic fumes of /hydrogen chloride and sulfur oxides.
Dissociation Constants
4.82
Odor
Odorless or with slight aromatic or phenolic odor

Safety Information

Hazards
H300:
Fatal if swallowed.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P264:
Wash thoroughly after handling.
P270:
Do not eat, drink or smoke when using this product.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P310+P330:
IF SWALLOWED:
Immediately call a POISON CENTER or doctor/physician.
Rinse mouth.
P337+P313:
If eye irritation persists:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3
5.8
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
2
Exact Mass
355.881311 g/mol
Monoisotopic Mass
353.884261 g/mol
Topological Polar Surface Area
65.8Ų
Heavy Atom Count
19
Formal Charge
0
Complexity
282
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
US-10980756-B1 Methods of treatment 2020-03-16
WO-2021113419-A1 Compositions having pesticidal utility and processes related thereto 2019-12-06
WO-2021107110-A1 Benzimidazole compound or salt thereof, agricultural and horticultural insecticidal and acaricidal agent comprising said compound, and method for using said insecticidal and acaricidal agent 2019-11-28
WO-2021107113-A1 Benzimidazole compound or salts thereof, agricultural and horticultural insecticide/acaricide containing said compound, and method for using same 2019-11-28
WO-2021105091-A1 Novel heteroaryl-triazole compounds as pesticides 2019-11-25
US-2021156767-A1 Device for extracting a molecule of interest from a sample matrix, and associated methods 2019-11-22
WO-2021099303-A1 Novel heteroaryl-triazole compounds as pesticides 2019-11-18
WO-2021094594-A1 Soil wetter composition 2019-11-13
US-2021138066-A1 Remote-controlled image-guided drug delivery via ultrasound-modulated molecular diffusion 2019-11-08
WO-2021086044-A1 Novel compound for crop protectant 2019-10-29

Literatures

PMID Publication Date Title Journal
35435491 2022-07-01 Identification of environmental chemicals that activate p53 signaling after in vitro metabolic activation Archives of toxicology
33352258 2021-03-01 In vitro screening for chemical inhibition of the iodide recycling enzyme, iodotyrosine deiodinase Toxicology in vitro : an international journal published in association with BIBRA
32284327 2020-05-22 Symmetrically substituted dichlorophenes inhibit N-acyl-phosphatidylethanolamine phospholipase D The Journal of biological chemistry
22898086 2012-10-01 A screen for modulators of large T antigen's ATPase activity uncovers novel inhibitors of Simian Virus 40 and BK virus replication Antiviral research
22335786 2012-05-09 Chemical evolution of autotaxin inhibitors Chemical reviews
22342964 2012-05-01 Biochemical and structural characterization of Plasmodium falciparum glutamate dehydrogenase 2 Molecular and biochemical parasitology
22015988 2012-01-05 An improved thyroid hormone reporter assay to determine the thyroid hormone-like activity of amiodarone, bithionol, closantel and rafoxanide Toxicology letters
22489155 2012-01-01 The hypoglycemic effect of the kelp on diabetes mellitus model induced by alloxan in rats International journal of molecular sciences
22194678 2011-12-01 Translating clinical findings into knowledge in drug safety evaluation--drug induced liver injury prediction system (DILIps) PLoS computational biology
21909440 2011-09-01 Efficacy and safety of artemether in the treatment of chronic fascioliasis in Egypt: exploratory phase-2 trials PLoS neglected tropical diseases
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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