DSSTox_CID_28884

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Also known as: Toltrazuril sulfone, 69004-04-2, Toltrazuril (sulfone), 1-methyl-3-{3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1h,3h,5h)-trione, Ponazuril [inn], 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

Molecular Formula

C₁₈H₁₄F₃N₃O₆S

Molecular Weight

457.4 g/mol

InChI Key

VBUNOIXRZNJNAD-UHFFFAOYSA-N

FDA UNII

JPW84AS66U

Ponazuril, sold by the Bayer Corporation under the trade name Marquis, is a drug currently approved for the treatment of equine protozoal myeloencephalitis in horses, caused by Sarcocystis neurona.

1 2D Structure

DSSTox_CID_28884

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

2.1.2 InChI

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)

2.1.3 InChI Key

VBUNOIXRZNJNAD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)N2C(=O)NC(=O)N(C2=O)C)OC3=CC=C(C=C3)S(=O)(=O)C(F)(F)F

2.2 Other Identifiers

2.2.1 UNII

JPW84AS66U

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Toltrazuril Sulfone

2. 69004-04-2

3. Toltrazuril (sulfone)

4. 1-methyl-3-{3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl}-1,3,5-triazine-2,4,6(1h,3h,5h)-trione

5. Ponazuril [inn]

6. 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione

7. Jpw84as66u

8. Ncgc00182044-01

9. 1-methyl-3-(4-(p-((trifluoromethyl)sulfonyl)phenoxy)-m-tolyl)-s-triazine-2,4,6(1h,3h,5h)-trione.

10. Marquis

11. 1-methyl-3-(4-(p-((trifluoromethyl)sulfonyl)phenoxy)-m-tolyl)-s-triazine-2,4,6(1h,3h,5h)-trione

12. Unii-jpw84as66u

13. Bay-vi 9143

14. Marquis (vet Use Only)

15. Ponazuril [mi]

16. Dsstox_cid_28884

17. Dsstox_rid_83152

18. Dsstox_gsid_48958

19. Schembl203030

20. Ponazuril [green Book]

21. Acd855

22. Chembl2104856

23. Dtxsid7048958

24. Gtpl12223

25. Acd-855

26. Bcp14930

27. Tox21_113390

28. Zinc33854754

29. Ponazuril 100 Microg/ml In Methanol

30. Akos025312522

31. Cs-0615

32. Db11452

33. Ncgc00182044-02

34. Ac-28364

35. As-74844

36. Hy-17008

37. Cas-69004-04-2

38. Ft-0673975

39. D95987

40. 774p233

41. A836307

42. Q7227567

43. Toltrazuril Sulfone, Vetranal(tm), Analytical Standard

44. 1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione

45. 1-methyl-3-[3-methyl-4-[4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-2,4,6-trione;toltrazuril Sulfone

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₄F₃N₃O₆S
Molecular Weight	457.4 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	4
Exact Mass	457.05554083 g/mol
Monoisotopic Mass	457.05554083 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	836
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1