Toltrazuril - analytical standard , CAS No.69004-03-1

CAS: 69004-03-1 Cat. No.: T114357 Molecular Weight: 425.38 EC Number: 614-893-5 PubChem CID: 68591

GRADE & PURITY Analytical standard

Synonyms

Toltrazuril; | Toltrazurilum (Latin) | 1-Methyl-3-(4-(p-((trifluoromethyl)thio)phenoxy)-m-tolyl)-s-triazine-2,4,6(1H,3H,5H)-trione | NCGC00263905-04 | TOLTRAZURIL [EMA EPAR VETERINARY] | DTXCID10141554 | DTXSID90219063 | TOLTRAZURIL (MART.) | BAY-VI-9142

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Toltrazuril; | Toltrazurilum (Latin) | 1-Methyl-3-(4-(p-((trifluoromethyl)thio)phenoxy)-m-tolyl)-s-triazine-2, 4, 6(1H, 3H, 5H)-trione | NCGC00263905-04 | TOLTRAZURIL [EMA EPAR VETERINARY] | DTXCID10141554 | DTXSID90219063 | TOLTRAZURIL (MART.) | BAY-VI-9142

Specifications & Purity

analytical standard

Legal Information

VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528771909
• Canonical Smiles: CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F
• IUPAC Name: 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione
• InChIKey: OCINXEZVIIVXFU-UHFFFAOYSA-N
• 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)
• Isomeric SMILES: CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)SC(F)(F)F
• PubChem CID: 68591
• UN Number: 3077
• Molecular Weight: 425.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Thiophenol ethers Phenoxy compounds Phenol ethers Triazinones Toluenes Alkylarylthioethers 1,3,5-triazines Heteroaromatic compounds Ureas Trihalomethanes Sulfenyl compounds Azacyclic compounds Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• 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
• Description: This compound 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Toxoplasma gondii (4585 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 425.400 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 425.066 Da
• Monoisotopic Mass: 425.066 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 655.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Di Shao, Shuyun Bi, Rui Zhao, Xiaoyue Sun, Xu Li, Jingfu Yu.  (2019)  Selective determination of dinitolmide and toltrazuril by surface-enhanced raman spectroscopy (SERS) using AgNPs as substrate.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2019.127644]

2. Yüfang Wu, Jiaqin Wu, Long Cheng, Jiachao Wang.  (2018)  Solubility of Toltrazuril and the Effect of a Cosolvent.  JOURNAL OF CHEMICAL AND ENGINEERING DATA,      [PMID:] [10.1021/acs.jced.8b00581]