| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 03:16:31 UTC |
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| Update Date | 2016-11-09 01:17:18 UTC |
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| Accession Number | CHEM021227 |
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| Identification |
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| Common Name | Toltrazuril |
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| Class | Small Molecule |
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| Description | Toltrazuril is a coccidiostat. |
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| Contaminant Sources | - STOFF IDENT Compounds
- Suspected Compounds
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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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| BAY-i 9142 | MeSH | | Baycox | MeSH | | BAY i 9142 | MeSH | | BAY i-9142 | MeSH | | Toltrazuril | MeSH | | 6-Hydroxy-1-methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulphanyl]phenoxy}phenyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione | Generator |
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| Chemical Formula | C18H14F3N3O4S |
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| Average Molecular Mass | 425.380 g/mol |
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| Monoisotopic Mass | 425.066 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 6-hydroxy-1-methyl-3-(3-methyl-4-{4-[(trifluoromethyl)sulfanyl]phenoxy}phenyl)-1,2,3,4-tetrahydro-1,3,5-triazine-2,4-dione |
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| Traditional Name | baycox |
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| SMILES | CN1C(O)=NC(=O)N(C1=O)C1=CC=C(OC2=CC=C(SC(F)(F)F)C=C2)C(C)=C1 |
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| InChI Identifier | 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) |
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| InChI Key | OCINXEZVIIVXFU-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
- Phenol ether
- Thiophenol ether
- Phenoxy compound
- Aryl thioether
- Toluene
- Triazinone
- Alkylarylthioether
- Triazine
- 1,3,5-triazine
- Heteroaromatic compound
- Trihalomethane
- Urea
- Ether
- Thioether
- Azacycle
- Sulfenyl compound
- Organoheterocyclic compound
- Halomethane
- Organic oxygen compound
- Alkyl fluoride
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Alkyl halide
- Organic oxide
- Organic nitrogen 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, Negative | splash10-001i-2009200000-b9faf21e50d05e2d398e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dl-6108900000-1324213c8b5e6d6d2406 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dl-9203000000-e56e6a010b35f947d5de | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0000900000-f4084b0ac8693fb34bfa | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-056r-5119300000-e058d37ec8df8c2923e7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9621000000-e2638e58e7ee60fd6c4e | 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 | Not Available |
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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 | Toltrazuril |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 68591 |
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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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