Toltrazuril
Basic information
- CAS
69004-03-1- Standard SMILES
Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1- InChIKey
OCINXEZVIIVXFU-UHFFFAOYSA-N- Molecular formula
- C18H14F3N3O4S
- Average molar mass
- 425.4 g/mol
- Monoisotopic mass
- 425.0657116
Overview
1-methyl-3-[3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione is an aromatic ether.
Names & identifiers
- Preferred name
- Toltrazuril
- IUPAC
- 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
- English name
- Toltrazuril
- Molecular formula
- C18H14F3N3O4S
- Molecular weight
- 425.38
Names & synonyms
Toltrazuril69004-03-1ToltrazuriloToltrazurilumbay vi 9142BAY i 9142QVZ3IAR3JSBAY-VI-9142DTXSID90219063NSC-759176PROCOX COMPONENT TOLTRAZURIL1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-methyl-3-(3-methyl-4-(4-((trifluoromethyl)thio)phenoxy)phenyl)-
Show more names
MARIGOLD OLEORESINToltrazuilToltrazuri1-methyl-3-[3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione1-METHYL-3-[3-METHYL-4-[4-(TRIFLUOROMETHYLTHIO)PHENOXY]PHENYL]-1,3,5-TRIAZINE-2,4,6(1H,3H,5H)-TRIONEBaycox, 1-Methyl-3-{3-methyl-4-[4-(trifluoromethylthio)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1H,3H,5H)-trionetrazuriLbay-i9142TOLRAZURIL
DTXCID101415541,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1-methyl-3-[3-methyl-4-[4-[(trifluoromethyl)thio]phenoxy]phenyl]-BAY i-9142RefChem:57659614-893-5Baycox1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trioneBay-i 9142
Database identifiers
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 655
Experimental & physicochemical properties
Animal DrugsPharmaceuticals -> UK Veterinary Medicines Directorate List
Collision Cross Section207.08 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 194 · 194-196°C
- Density
- 1.54 · 1.54±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 1 mg/ml · Toltrazuril is soluble in organic solvents such as ethanol, DMSO, and dimethyl formamide (DMF), which should be purged with an inert gas. The solubility of toltrazuril in ethanol is approximately 1 mg/ml and approximately 25 mg/ml in DMSO and DMF.
- pka
- 6.47 · 6.47±0.20(Predicted)
- form
- Solid
- color
- White to off-white
- Major Application
- forensics and toxicologypharmaceutical (small molecule)
- InChI
- InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)28-12-4-6-13(7-5-12)29-18(19,20)21/h3-9H,1-2H3,(H,22,25,26)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (24.1%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P270, P273, P280, P301+P317, P318, P319, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 112 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationToltrazuril: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesAcute Tox. 4 (24.1%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 2
- ridadr
- UN 3077
- hs_code
- 29336990
- risk_code
- 50/53-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N,Xi
- safety_code
- 60-61-37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
Chemistry & industry
Pharmacology
ATC CodeQP - Antiparasitic products, insecticides and repellents
MeSH Pharmacological ClassificationAgents useful in the treatment or prevention of COCCIDIOSIS in man or animals.
Applications
DescriptionToltrazuril (Baycox®,Procox®) is a triazinon drug thathas broad-spectrum anticoccidial and antiprotozoalactivity. It is not commercially available in the UnitedStates, but it is available in other countries. It is activeagainst both asexual and sexual stages of coccidia byinhibiting nuclear division of schizonts and microga-monts and the wall-forming bodies of macrogamonts. Itmay also be useful in the treatment of neonatal porcinecoccidiosis, EPM, and canine hepatozoonosis. Toltrazuril and its major metabolite ponazuril (toltrazuril sulfone, Marquis) are triazine-based antiprotozoal drugs that have specific activity against apicomplexan coccidial infections. Toltrazuril is not available within the United States.
UsesToltrazuril is an antiprotozoal agent that is widely used to prevent coccidia parasite infection in veterinary applications. The effectiveness of treatment appears to depend on the coccidian species, development stage of the parasite, and level of infection.
UsesLabelled analog of a triazinetrione anticoccidial. Coccidiostat. Toltrazuril is found to be highly effective against coccidia and is used in controlling coccidiosis. It is acting against all intracellular development stages of coccidia of the merogony (asexual multiplication) and gamogony (sexual phase). All stages are destroyed, thus the mode of action is coccidiocidal.
Upstream & downstream products
Upstream raw materials
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Compound notes
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