| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:52:55 UTC |
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| Update Date | 2016-11-09 01:16:09 UTC |
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| Accession Number | CHEM020174 |
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| Identification |
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| Common Name | Toltrazuril sulfone |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 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 |
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| Chemical Formula | C18H14F3N3O6S |
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| Average Molecular Mass | 457.380 g/mol |
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| Monoisotopic Mass | 457.056 g/mol |
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| CAS Registry Number | 69004-04-2 |
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| 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 |
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| Traditional Name | 6-hydroxy-1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazine-2,4-dione |
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| 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 |
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| 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) |
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| InChI Key | VBUNOIXRZNJNAD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Diphenylethers |
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| Direct Parent | Diphenylethers |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0000900000-a8c8d555a059187fca0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-5109500000-84284b9645c827914c8c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9312000000-1937346231534cd3f322 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-2000900000-149b666dfb5957be1ad2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4l-3101900000-6f486f489f998cd850ce | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fu-9102000000-ac7466aa383843da0d5d | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | DB11452 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 3050408 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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