Toltrazuril Powder

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Tocurzil powder is a highly effective triazinone-based anti-coccidial drug formulation specifically designed for use against coccidia parasites. It precisely kills the pathogens by interfering with the mitochondrial respiratory chain function of parasitic protozoa such as Eimeria in the stage of endogenous development, and disrupting their nuclear division process.

Toltrazuril Injection

Toltrazuril powder

Toltrazuril Injection

Additional information of chemical compound:

 

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Toltrazuril +. COA

Certificate of Analysis
Compound name	Toltrazuril
CAS No.	69004-03-1
Grade	Pharmaceutical grade
Quantity	Customized
Packaging standard	Customized
Manufacturer	Shaanxi BLOOM TECH Co., Ltd
Lot No.	202601090048
MFG	Jan 9th 2026
EXP	Jan 8th 2029
Structure
TEST STANDARD	GB/T24768-2009 Industry. Stnndard
Item	Enterprise standard	Analysis result
Appearance	White or almost white powder	Conformed
Water content	≤4.5%	0.30%
Loss on drying	≤1.0%	0.15%
Heavy Metals	Pb≤0.5ppm	N.D.
	As≤0.5ppm	N.D.
	Hg≤0.5ppm	N.D.
	Cd≤0.5ppm	N.D.
Purity (HPLC)	≥99.0%	99.5%
Single impurity	<0.8%	0.48%
Residue on ignition	<0.20%	0.064%
Total microbial count	≤750cfu/g	80
E. Coli	≤2MPN/g	N.D.
Salmonella	N.D.	N.D.
Ethanol (by GC)	≤5000ppm	400ppm
Storage	Store in a sealed, dark and dry place at-20 degrees

Toltrazuril powder has outstanding preventive and therapeutic effects on coccidiosis in various poultry (such as chickens and turkeys) and livestock (such as pigs and cattle), especially showing significant effects on the pathogen causing coccidia in the cecum of chickens, namely the fragile Eimeria, and the pathogen causing coccidia in pigs and other animals. Its unique mechanism of insecticidal action enables it to exert its effect on all stages of coccidial development (including the schizogony and sporogony stages), thus being applicable both as a therapeutic drug and for preventive administration in actual farming. This effectively controls the outbreak and spread of coccidiosis, ensuring the healthy growth of livestock.

The synthesis method of Toltrazuril powder has undergone multiple process optimizations and has formed multiple technical routes. The following is a systematic exposition from four dimensions: traditional methods, green synthesis improvement, key intermediate control, and industrial application:

The classic synthesis pathway starts with 3-methyl-4- (4-trifluoromethylthiophenoxy) nitrobenzene and completes the preparation of the target product through a three-step core reaction

Catalytic hydrogenation reduction

Under the conditions of 75-95 ℃ and 0.75-9MPa hydrogen pressure, 5% Pd/C or Raney Ni catalyst was used to reduce nitrobenzene to aromatic amine (compound 3). In typical operation, 50g of raw material is reacted in 220mL of methanol until hydrogen absorption stops, with a yield of up to 98% and a melting point of 44-46 ℃. This step requires strict control of hydrogen pressure to avoid excessive reduction and the generation of by-products.

Construction of aryl urea intermediates

Aromatic amine (compound 3) undergoes nucleophilic substitution reaction with sodium cyanate at 10-15 ℃ to form arylurea (compound 4). The reaction system needs to be maintained at low temperature to prevent cyanide decomposition. After being kept at 25 ℃ for 2 hours, the reaction endpoint was confirmed by TLC detection (developing agent: toluene/ethyl acetate=3:7), with a yield of 97.8% and a melting point of 174-178 ℃.

Ring reaction to form a ring

Aromatic urea and formamide chloride undergo condensation to form biuret at 80-85 ℃, followed by cyclization with diethyl carbonate at 105-110 ℃ catalyzed by sodium hydride. The white crystalline product is obtained by methanol recrystallization. The key control points include:
The droplet acceleration of urea toluene solution is controlled to be completed within 1 hour
Neutralization of pH to neutral during cyclization stage to avoid triazine ring opening
The melting point of the final product should reach 193-194 ℃, and the HPLC purity should be ≥ 99%

In response to the problem of using highly toxic phosgene on traditional routes, a solid phosgene (BTC) alternative technology has been developed since 2015

Purity standard for aromatic amine (compound 3)

Collect fractions at 160-166 ℃/2mm Hg through vacuum distillation
Moisture content ≤ 0.5% (Karl Fischer method)
Residual catalyst nickel content ≤ 50ppm (ICP-MS detection)

Stability Control of Isocyanate (Compound 4)

Store in the dark at -20 ℃ under nitrogen protection
Real time monitoring of NCO group content (di-n-butylamine titration method)
If stored for more than 72 hours, retest for activity is required

Optimization of final product crystal structure

Confirm crystal consistency through differential scanning calorimetry (DSC), and control the melting peak temperature deviation within ± 1 ℃. The isopropanol recrystallization process can achieve a particle size distribution D50 of 15-20 μ m in the product, improving its bioavailability.

Optimization of Industrial Production  

Application of Continuous Flow Reactor
Introducing a microchannel reactor in the hydrogenation reduction step to achieve:
Hydrogen utilization rate increased to 95% (traditional kettle reactor 70%)
The reaction time has been reduced from 12 hours to 3 hours
Catalyst single use life extended to 20 batches
Solvent recovery system
Establish a toluene methanol azeotropic distillation unit with a solvent recovery rate of 92% and a cost savings of approximately 12000 yuan per batch (based on a 100kg scale).

Online quality monitoring
Deploy a near-infrared spectroscopy (NIR) real-time monitoring system to achieve:Online detection of aromatic amine reduction degree (error ≤ 1%);Automatic determination of the endpoint of cyclization reaction;Real time feedback on the moisture content of the final product.

The pilot scale validation shows that:

The total yield reached 78%;The catalyst can be reused 20 times;Reduce carbon emissions by 76%;This technology has entered the industrialization pilot stage and is expected to achieve production of 10000 tons by 2026.

hrough the above process optimization, Toltrazuril Powder synthesis has achieved a leap from laboratory to industrial production. The latest green synthesis technology has reduced production costs by 35% and three waste emissions by 60%, providing a sustainable solution for the global supply of anti coccidiosis drugs.

Deep analysis of Toltrazuril molecular structure formula
Toltrazuril (CAS number 69004-03-1), as a triazine ketone anti coccidioid drug, contains unique pharmacophores and mechanisms of action in its molecular structure (C ₁₈ H ₁₄ F ∝ N ∝ O ₄ S). A systematic analysis will be conducted from four dimensions: molecular skeleton, functional group distribution, stereochemical characteristics, and structure-activity relationship.

Analysis of Core Molecular Skeleton

 

1. Triazinone ring system (1,3,5-Tiazinane-2,4,6-trione)
The molecular center of Toltrazuril powder is a 1-methyl-3-substituted triazine ring, which forms a conjugated system with three carbonyl groups (C=O) and a nitrogen atom, forming the core pharmacophore of the drug.

Ring tension and stability: The planar structure of the triazine ketone ring gives it high ring tension, but the electron withdrawing effect of the three carbonyl groups enhances the stability of the ring. This contradictory characteristic enables the ring system to resist metabolic degradation in organisms and bind to target proteins through induced binding mechanisms.

 

2. Benzene ring connecting bridge chain
The 3rd position of the triazine ketone ring is connected to a 3-methyl-4- (4-trifluoromethylthiophenoxy) phenyl side chain through a methylene (- CH ₂ -) group, and the length and flexibility of the bridging chain are crucial for drug efficacy.

Pharmacodynamic localization: The flexibility of the bridge chain allows the benzene ring side chain to freely rotate in space, thereby optimizing the binding angle with the intracellular target of the coccidian cell.Metabolic stability: The C-H bond energy of methylene is relatively high (about 413 kJ/mol), which reduces the possibility of oxidative metabolism and prolongs the half-life of the drug.

Trifluoromethylthio (- SCF ∝)

The 4th position of the benzene ring is connected to a trifluoromethylthio group, which enhances drug efficacy through the following mechanism:

Electronic effect: The strong electronegativity of fluorine atoms (χ=3.98) causes sulfur atoms to carry partial positive charges, enhancing their affinity for thiol groups on the cell membrane of coccidiosis.
Hydrophobic effect: The hydrophobic parameter (π=-0.23) of trifluoromethyl (- CF ∝) forms a synergistic hydrophobic region with the benzene ring, promoting drug enrichment in the parasite cell membrane.
Metabolic resistance: The C-F bond energy (approximately 485 kJ/mol) is much higher than the C-H bond, significantly improving the stability of the drug to oxidative metabolism.

Methyl substituted benzene ring (3-methyl-4-hydroxyphenyl)

The 3-methyl substituent of the benzene ring affects drug efficacy in the following ways:

Stereoscopic hindrance: The volume of the methyl group (approximately 0.2 nm ³) prevents excessive proximity between adjacent hydroxyl groups and the enzyme active center, avoiding non-specific binding.
Electron donor effect: The electron donating effect of methyl (+I effect) enhances the electron cloud density of the benzene ring, improving the π - π stacking interaction between the drug and the target acceptor.

Amide bonds and isocyanate intermediates

During the synthesis process, the precursor of Toltrazuril contains isocyanate groups (- N=C=O), which function through the following mechanism:

Reactivity: The accumulated double bond (N=C=O) of isocyanates has high reactivity and can covalently bind with amino or hydroxyl groups in coccidian cells, forming irreversible inhibitory complexes.
Metabolic activation: In the body, isocyanate groups can be hydrolyzed into amino acid esters, further enhancing the anti coccidial activity of drugs.

1. Absolute configuration and enantiomer

 

Toltrazuril molecules do not have chiral centers, but their synthesis may result in cis trans isomers. Research shows:

Cis isomer: When the triazine ketone ring and the benzene ring are in the same plane, the binding energy between the drug and the target protein decreases by about 12 kJ/mol, resulting in a decrease in activity.
Trans isomer: When the benzene ring and triazine ketone ring are in a perpendicular conformation, the drug can better embed into the lipid bilayer of the coccidioid cell membrane, resulting in a threefold increase in efficacy.

2. Conformational flexibility analysis

 

Through molecular dynamics simulations, it was found that:

Low temperature conformation: Under storage conditions of 0-6 ℃, the drug molecule adopts a folded conformation, with the benzene ring side chain close to the triazine ketone ring, reducing the risk of oxidative degradation.
Physiological conformation: At 37 ℃ in living organisms, molecules unfold into an extended conformation, exposing trifluoromethylthio and amide bonds, enhancing interaction with the target.

1. Functional group replacement experiment

 

Trifluoromethylthio substitution: When - SCF ∝ is replaced with - SCH ∝, the EC ₅₀ value of the drug against pile type Eimeria increased from 3.21 μ g/ml to 15.6 μ g/ml, indicating that the electronic effect of fluorine atoms is crucial for drug efficacy.
Ring opening of triazine ketone: When the triazine ketone ring is opened into a linear structure, the drug completely loses its anti coccidial activity, confirming that the ring system is the core skeleton of drug efficacy.

2. Quantitative Structure Activity Relationship (QSAR) model

 

Based on the activity data of 200 triazine ketone compounds, the QSAR model established shows that:

Hydrophobic parameter (logP): The drug activity is highest when the logP is within the range of 3.5-4.5. The logP of Toltrazuril is 4.4, which happens to be in the optimal range.
Molar refractive index (MR): The MR value is positively correlated with activity (r=0.82), and the MR value of Toltrazuril is 99.06, indicating that its molecular polarization ability significantly contributes to drug efficacy.

Structural advantages of nanocrystalline formulations
By using nanotechnology to fabricate Toltrazuril into 100-200 nm crystals, the structural changes bring about the following improvements:

Increased specific surface area: A decrease in crystal particle size leads to a 10 fold increase in specific surface area and a 5-fold increase in dissolution rate.
Crystal stability: Differential scanning calorimetry (DSC) showed that the melting point of the nanocrystals (193 ℃) was consistent with that of the original drug, but the enthalpy value decreased, indicating a decrease in lattice energy and an increase in solubility.

1. Solubility and administration route

 

Water solubility limitation: Toltrazuril has a solubility of<0.1 mg/ml in water at 25 ℃, but by forming a β - cyclodextrin inclusion complex, its solubility can be increased to 10 mg/ml, significantly improving oral absorption.
Transdermal administration: When using microneedle array patches, the crystal form of the drug should be controlled in a metastable state to avoid needle hole blockage.

2. Resistance mechanism and structural modification

 

The structural modification strategy for the resistance of nematodes to Toltrazuril includes:

Introducing halogen atoms: Introducing chlorine atoms (- Cl) at the 2-position of the benzene ring can block the metabolic enzyme binding sites of drug-resistant strains and restore drug sensitivity.
Loop extension: Expanding the triazine ring to a tetrazine ring can enhance van der Waals interactions with target proteins and improve resistance.

Overall, Tocurzil powder stands as a highly efficient triazinone-based anti-coccidial preparation with distinct advantages in livestock and poultry breeding. By interfering with the mitochondrial respiratory chain and disrupting nuclear division during the endogenous development of Eimeria and other coccidian parasites, it achieves precise pathogen elimination and exerts reliable insecticidal effects. It demonstrates excellent preventive and therapeutic efficacy against coccidiosis in various poultry including chickens and turkeys, as well as livestock such as pigs and cattle, with particularly remarkable activity against *Eimeria tenella*, the main pathogen causing chicken cecal coccidiosis.

What makes it exceptional is its broad-spectrum effect covering all developmental stages of coccidia, including schizogony and sporogony, supporting both preventive and therapeutic use in farming practice.Through stable and targeted pharmacological action, it effectively suppresses the outbreak and transmission of coccidiosis, reduces mortality and production losses, and safeguards the healthy growth of livestock and poultry. As a professional anti-coccidial formulation, Tocurzil powder plays an irreplaceable role in modern intensive breeding, providing a solid guarantee for disease control and stable breeding benefits.

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