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    Technical details about Deisopropylatrazine, learn more about the structure, uses, toxicity, action, side effects and more

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    Deisopropylatrazine

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    2D Structure
    Also known as: Atrazine-desisopropyl, 1007-28-9, Desisopropyl atrazine, 6-deisopropylatrazine, Desisopropylatrazine, Deethylsimazine
    Molecular Formula
    C5H8ClN5
    Molecular Weight
    173.60  g/mol
    InChI Key
    IVENSCMCQBJAKW-UHFFFAOYSA-N
    FDA UNII
    E8EGZ3S34H
    N-(4-chloro-6-imino-1,3-dihydro-1,3,5-triazin-2-ylidene)ethanamine is a natural product found in Apis cerana and Aspergillus fumigatus with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
    2.1.2 InChI
    InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
    2.1.3 InChI Key
    IVENSCMCQBJAKW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCNC1=NC(=NC(=N1)N)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    E8EGZ3S34H
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-ceat

    2. 2-chloro-4-(ethylamino)-6-amino-s-triazine

    3. 6-deisopropylatrazine

    2.3.2 Depositor-Supplied Synonyms

    1. Atrazine-desisopropyl

    2. 1007-28-9

    3. Desisopropyl Atrazine

    4. 6-deisopropylatrazine

    5. Desisopropylatrazine

    6. Deethylsimazine

    7. Desethylsimazine

    8. 6-chloro-n2-ethyl-1,3,5-triazine-2,4-diamine

    9. S-triazine, 2-amino-4-chloro-6-(ethylamino)-

    10. G 28279

    11. 2-amino-4-chloro-6-ethylamino-s-triazine

    12. 2-chloro-4-amino-6-ethylamino-s-triazine

    13. 2-amino-4-chloro-6-(ethylamino)-s-triazine

    14. Atrazin-desisopropyl

    15. 1,3,5-triazine-2,4-diamine, 6-chloro-n-ethyl-

    16. 6-chloro-n-ethyl-1,3,5-triazine-2,4-diamine

    17. G-28279

    18. 6-chloro-2-n-ethyl-1,3,5-triazine-2,4-diamine

    19. Amino-2-chloro-6-ethylamino-s-triazine

    20. E8egz3s34h

    21. 2-choro-6-ethylamino-4-amino-s-triazine

    22. Chebi:27399

    23. Nsc-13909

    24. Atrazine Desisopropyl 100 Microg/ml In Methanol

    25. Atrazine-desisopropyl 10 Microg/ml In Acetonitrile

    26. Atrazine-desisopropyl 100 Microg/ml In Acetonitrile

    27. Caswell No. 033f

    28. 2-ceat

    29. Nsc 13909

    30. Ccris 3557

    31. Atrazine-desisopropyl D5 (ethylamino D5)

    32. 6-chloro-4-n-ethyl-1,3,5-triazine-2,4-diamine

    33. Unii-e8egz3s34h

    34. Desethyl Simazine

    35. F 703

    36. 6-chloro-n-ethyl-1,3,5-triazine-2,4-diamine (atrazine-desisopropyl)

    37. Atrazine-desisopropyl D5 (ethylamino D5) 100 Microg/ml In Acetone

    38. Atrazin-desisopropyl Pestana

    39. Simazine, Desethyl

    40. Atrazine Deisopropyl

    41. Ceat

    42. Atrazine, Desisopropyl

    43. Desisopropylatrazine-d5

    44. Starbld0009527

    45. 2-chloro-4-(ethylamino)-6-amino-s-triazine

    46. Deisopropyl Atrazine

    47. Dsstox_cid_17495

    48. Dsstox_rid_79323

    49. Dsstox_gsid_37495

    50. Schembl1425806

    51. Chembl1895845

    52. Dtxsid0037495

    53. Desisopropylatrazine-d5(ethyl-d5)

    54. Zinc896276

    55. Nsc13909

    56. Tox21_300753

    57. Akos006228875

    58. Ncgc00163766-01

    59. Ncgc00163766-02

    60. Ncgc00163766-03

    61. Ncgc00163766-04

    62. Ncgc00254658-01

    63. Atrazine-desisopropyl, Analytical Standard

    64. 2-chloro-4-ethylamino-6-amino-s-triazine

    65. Cas-1007-28-9

    66. Cs-0439692

    67. F-703

    68. Ft-0666031

    69. C06556

    70. 1,5-triazine-2,4-diamine, 6-chloro-n-ethyl-

    71. Atrazine-desisopropyl 1000 Microg/ml In Methanol

    72. J-000205

    73. Q22330219

    74. 3-amino-3-(3,5-dichloro-phenyl)-propionicacid

    75. Atrazine-desisopropyl, Pestanal(r), Analytical Standard

    76. 1,3,5-triazine-2,4-diamine, 6-chloro-n2-ethyl-

    77. Atrazine-desisopropyl Solution, 100 Ng/mul In Methanol, Pestanal(r), Analytical Standard

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 173.60 g/mol
    Molecular Formula C5H8ClN5
    XLogP31.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count2
    Exact Mass173.0468230 g/mol
    Monoisotopic Mass173.0468230 g/mol
    Topological Polar Surface Area76.7 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity121
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    N-Desethylsimazine is a known human metabolite of Simazine.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560