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Bromuconazole

Bromuconazole

Synopsis, Chemistry

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Also known as: 116255-48-2, Bromuconazole [iso], 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole, Phs29zmz81, Chebi:81900, 1-((4-bromo-2-(2,4-dichlorophenyl)tetrahydro-2-furanyl)methyl)-1h-1,2,4-triazole

Molecular Formula

C₁₃H₁₂BrCl₂N₃O

Molecular Weight

377.1 g/mol

InChI Key

HJJVPARKXDDIQD-UHFFFAOYSA-N

FDA UNII

PHS29ZMZ81

1 2D Structure

Bromuconazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole

2.1.2 InChI

InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2

2.1.3 InChI Key

HJJVPARKXDDIQD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br

2.2 Other Identifiers

2.2.1 UNII

PHS29ZMZ81

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 116255-48-2

2. Bromuconazole [iso]

3. 1-[[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl]-1,2,4-triazole

4. Phs29zmz81

5. Chebi:81900

6. 1-((4-bromo-2-(2,4-dichlorophenyl)tetrahydro-2-furanyl)methyl)-1h-1,2,4-triazole

7. Bromuconazol

8. Bromuconazole 10 Microg/ml In Cyclohexane

9. Bromuconazole 10 Microg/ml In Acetonitrile

10. Pentitol, 2,5-anhydro-4-bromo-1,3,4-trideoxy-2-c-(2,4-dichlorophenyl)-1-(1h-1,2,4-triazol-1-yl)-

11. Hsdb 7419

12. Chipco' Bromuconazole

13. Unii-phs29zmz81

14. Granit

15. Vectra

16. Bromuconazole-2

17. Bromuconazole [mi]

18. Triazole-based Ligand, 16

19. 1-((2rs,4rs,2rs,4sr)-4-bromo-2-(2,4-dichlorophenyl)tetrahydrofurfuryl)-1h-1,2,4-triazole

20. Bromuconazole [hsdb]

21. Dsstox_cid_12531

22. Dsstox_rid_78969

23. Dsstox_gsid_32531

24. Schembl22340

25. Chembl271579

26. Dtxsid9032531

27. Bdbm21165

28. Tox21_302434

29. Akos015903856

30. 1h-1,2,4-triazole, 1-((4-bromo-2-(2,4-dichlorophenyl)tetrahydro-2-furanyl)methyl)-

31. Bromuconazole 100 Microg/ml In Methanol

32. Ncgc00163751-01

33. Ncgc00255388-01

34. Bromuconazole 1000 Microg/ml In Methanol

35. Cas-116255-48-2

36. Ft-0658072

37. C18704

38. Bromuconazol, Pestanal(r), Analytical Standard

39. Q2152394

40. 1-{[4-bromo-2-(2,4-dichlorophenyl)oxolan-2-yl]methyl}-1h-1,2,4-triazole

41. 1-((4-bromo-2-(2,4-dichlorophenyl)tetrahydro-2- Furanyl)methyl)-1h-1,2,4-triazole

42. 1-((2rs,4rs,2rs,4sr)-4-bromo-2-(2,4- Dichlorophenyl)tetrahydrofurfuryl)-1h-1,2,4-triazole

43. 1h-1,2,4-triazole, 1-((4-bromo-2-(2,4- Dichlorophenyl)tetrahydro-2-furanyl)methyl)-

44. 2,5-anhydro-4-bromo-1,3,4-trideoxy-2-(2,4-dichlorophenyl)-1-(1h-1,2,4-triazol-1-yl)pentitol

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₂BrCl₂N₃O
Molecular Weight	377.1 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	374.95408 g/mol
Monoisotopic Mass	374.95408 g/mol
Topological Polar Surface Area	39.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	352
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 Metabolism/Metabolites

Metabolism in animals (rat, cow, hen) is extensive. Nearly 60 different metabolites were detected in the rat, 57 of which had structures assigned. No evidence was found to suggest that the compound and/or its metabolites accumulate in the organs and tissues of those species, even following repeated administration.

Tomlin CDS, ed. Bromuconazole (116255-48-2). In: The e-Pesticide Manual, 13th Edition Version 3.2 (2005-06). Surrey UK, British Crop Protection Council.