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

CAS: 69004-03-1 Cat. No.: T114357 Fórmula: C₁₈H₁₄F₃N₃O₄S Peso molecular: 425.38 Número EC: 614-893-5 PubChem CID: 68591

CALIDAD & PUREZA 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

Especificaciones

Sinónimos

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

Especificaciones y pureza

analytical standard

Información jurídica

VETRANAL is a trademark of Sigma-Aldrich Co. LLC

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Grado

Patrón analítico

Nombres e identificadores

Pubchem Sid

528771909

Sonrisas canónicas

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)

Isómeros 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

Número ONU

3077

Peso molecular

425.38

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 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