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    Bromuconazole

    INTERMEDIATES

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 377.1 g/mol
    Molecular Formula C13H12BrCl2N3O
    XLogP33.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass374.95408 g/mol
    Monoisotopic Mass374.95408 g/mol
    Topological Polar Surface Area39.9 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity352
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    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.