Toltrazuril sulfone (CED0018361)

Record Information

Version

1.0

Creation Date

2016-05-22 06:52:55 UTC

Update Date

2026-08-19 23:03:13 UTC

Accession Number

CHEM020174

Identification

Common Name

Toltrazuril sulfone

Class

Small Molecule

Description

Toltrazuril sulfone is an organic compound with the chemical formula C18H14F3N3O6S and an average molecular weight of 457.38 g/mol. Toltrazuril sulfone belongs to the diphenylethers, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been identified in or released from 24 recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, amplifiers, auxiliary devices, coils, and colour television systems, among nine other sources. In the sector of building and construction, it is associated with roofs, floors, stairs and ramps, tents or canopies, and sunshades awnings or outside screens. Its presence is also noted in household cleaning and consumer products, specifically in tobacco pipes, pipe accessories, and non electric simulated smoking devices. Additionally, the compound is linked to food, food processing and cookware, including the processing of fish and the preparation of wine or sparkling wine.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Toltrazuril sulphone	Generator
Ponazuril	MeSH
6-Hydroxy-1-methyl-3-[3-methyl-4-(4-trifluoromethanesulphonylphenoxy)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione	Generator

Chemical Formula

C₁₈H₁₄F₃N₃O₆S

Average Molecular Mass

457.380 g/mol

Monoisotopic Mass

457.056 g/mol

CAS Registry Number

69004-04-2

IUPAC Name

6-hydroxy-1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione

Traditional Name

6-hydroxy-1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazine-2,4-dione

SMILES

CN1C(O)=NC(=O)N(C2=CC=C(OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F)C(C)=C2)C1=O

InChI Identifier

InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

InChI Key

VBUNOIXRZNJNAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
Benzenesulfonyl group
Phenoxy compound
Phenol ether
Toluene
Triazinone
Triazine
1,3,5-triazine
Sulfone
Sulfonyl
Heteroaromatic compound
Urea
Trihalomethane
Azacycle
Organoheterocyclic compound
Ether
Hydrocarbon derivative
Alkyl fluoride
Halomethane
Organic oxide
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Organic nitrogen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0066 g/L	ALOGPS
logP	3.12	ALOGPS
logP	4.4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.89	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.74 m³·mol⁻¹	ChemAxon
Polarizability	39.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0000900000-a8c8d555a059187fca0c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-5109500000-84284b9645c827914c8c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9312000000-1937346231534cd3f322	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2000900000-149b666dfb5957be1ad2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-3101900000-6f486f489f998cd850ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05fu-9102000000-ac7466aa383843da0d5d	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5002.0	Log mg/kg	[2800:8900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
497	Floors	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
577	Watch Chains	Household items	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
601	Lawn Mowers	Agriculture & land management	Not Available
621	Chutes And Slides	Recreation & sports surfaces	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Transcription intermediary factor 1-alpha	O15164	Humans	Predicted (SEA)	29.5049
Click to view 3D structure	Peregrin	P55201	Humans	Predicted (SEA)	91.3171
Click to view 3D structure	Bromodomain-containing protein 1	O95696	Humans	Predicted (SEA)	43.9848
Click to view 3D structure	Bromodomain and PHD finger-containing protein 3	Q9ULD4	Humans	Predicted (SEA)	46.1646
Click to view 3D structure	Insulin-like growth factor 1 receptor	P08069	Humans	Predicted (SEA)	3037.68
Click to view 3D structure	Phosphodiesterase	Q53I60	Trypanosoma cruzi	Predicted (SEA)	8.95266
Click to view 3D structure	Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha'	P16586	Bos taurus	Predicted (SEA)	14.1686
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	3036.98
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	5134.08
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	5417.6
Click to view 3D structure	Dihydrolipoyl dehydrogenase	P9WHH9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	37.9904
Click to view 3D structure	Dihydrolipoyllysine-residue acetyltransferase component of pyruvate dehydrogenase complex	P9WIS7	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	38.3797
Click to view 3D structure	ATP-binding cassette sub-family C member 5	O15440	Humans	Predicted (SEA)	8.32987
Click to view 3D structure	Fibroblast growth factor receptor 1	P11362	Humans	Predicted (SEA)	4183.07
Click to view 3D structure	High affinity nerve growth factor receptor	P04629	Humans	Predicted (SEA)	4129.59
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1840.04
Click to view 3D structure	Hepatocyte growth factor receptor	P08581	Humans	Predicted (SEA)	4293.0
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1908.63
Click to view 3D structure	S-adenosylmethionine synthase isoform type-1	Q00266	Humans	Predicted (SEA)	8.87481
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	1079.3
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	5148.01
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	1516.43
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	4315.73
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	1015.23
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2411.69