ContaminantDB: toltrazuril sulfoxide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 09:58:45 UTC

Update Date

2026-03-26 21:03:28 UTC

Accession Number

CHEM042571

Identification

Common Name

toltrazuril sulfoxide

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-Hydroxy-1-methyl-3-[3-methyl-4-(4-trifluoromethanesulphinylphenoxy)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione	Generator
Toltrazuril sulphoxide	Generator

Chemical Formula

C₁₈H₁₄F₃N₃O₅S

Average Molecular Mass

441.380 g/mol

Monoisotopic Mass

441.061 g/mol

CAS Registry Number

69004-15-5

IUPAC Name

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

Traditional Name

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

SMILES

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

InChI Identifier

InChI=1S/C18H14F3N3O5S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)29-12-4-6-13(7-5-12)30(28)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

InChI Key

QWKYIPKCLAUFCM-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
Phenyl sulfoxide
Phenoxy compound
Phenol ether
Toluene
Triazinone
Triazine
1,3,5-triazine
Heteroaromatic compound
Sulfoxide
Trihalomethane
Urea
Organoheterocyclic compound
Sulfinyl compound
Azacycle
Ether
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alkyl fluoride
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Organic nitrogen compound
Halomethane
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.48 g/L	ALOGPS
logP	3.2	ALOGPS
logP	4.29	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.51 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.26 m³·mol⁻¹	ChemAxon
Polarizability	38.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000900000-56a497fa3e4990ca683f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0c03-4119100000-9321b3d36dd2025ddde8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08gl-9565000000-3b95ad74a735556c653e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052b-5009200000-aea06e9cd7c519504056	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-7002900000-cbdca212ac0ce288e97e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0296-9505000000-63a1fc032848d055d339	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

10297065

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

toltrazuril sulfoxide (CHEM042571)

Structure for CHEM042571: toltrazuril sulfoxide