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    Acetyl Tributyl Citrate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
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    2D Structure
    Also known as: 77-90-7, Tributyl 2-acetoxypropane-1,2,3-tricarboxylate, Acetyltributyl citrate, Tributyl acetylcitrate, Tributyl o-acetylcitrate, Citroflex a
    Molecular Formula
    C20H34O8
    Molecular Weight
    402.5  g/mol
    InChI Key
    QZCLKYGREBVARF-UHFFFAOYSA-N
    FDA UNII
    0ZBX0N59RZ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tributyl 2-acetyloxypropane-1,2,3-tricarboxylate
    2.1.2 InChI
    InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3
    2.1.3 InChI Key
    QZCLKYGREBVARF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    0ZBX0N59RZ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-acetyltributylcitrate

    2. Acetyltributylcitrate

    3. Atbc Plasticizer

    2.3.2 Depositor-Supplied Synonyms

    1. 77-90-7

    2. Tributyl 2-acetoxypropane-1,2,3-tricarboxylate

    3. Acetyltributyl Citrate

    4. Tributyl Acetylcitrate

    5. Tributyl O-acetylcitrate

    6. Citroflex A

    7. Blo-trol

    8. Citroflex A 4

    9. 2-acetyltributylcitrate

    10. Tributyl Citrate Acetate

    11. Atbc

    12. 1,2,3-propanetricarboxylic Acid, 2-(acetyloxy)-, Tributyl Ester

    13. Tributyl Acetyl Citrate

    14. Fema No. 3080

    15. Acetyltributylcitrate

    16. Acetylcitric Acid, Tributyl Ester

    17. Tributyl Acetylicitrate

    18. Citric Acid, Tributyl Ester, Acetate

    19. O-acetylcitric Acid Tributyl Ester

    20. Acetyl Tri-n-butyl Citrate

    21. Nsc 3894

    22. Uniplex 84

    23. Tributyl 2-acetoxy-1,2,3-propanetricarboxylate

    24. Acetyl Butyl Citrate

    25. Tributyl 2-acetyloxypropane-1,2,3-tricarboxylate

    26. Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylate

    27. 2-acetoxy-1,2,3-propanetricarboxylic Acid Tributyl Ester

    28. Nsc-3894

    29. 0zbx0n59rz

    30. 1,2,3-propanetricarboxylic Acid, 2-(acetyloxy)-, 1,2,3-tributyl Ester

    31. Dsstox_cid_6446

    32. Dsstox_rid_78115

    33. Dsstox_gsid_26446

    34. Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylic Acid

    35. 1,2,3-propanetricarboxylic Acid, 2-acetoxy-, Tributyl Ester

    36. Caswell No. 005ab

    37. Mfcd00043554

    38. Cas-77-90-7

    39. Ccris 3409

    40. Hsdb 656

    41. Einecs 201-067-0

    42. Unii-0zbx0n59rz

    43. Acetyltributyl Citrate [nf]

    44. Brn 2303316

    45. Estaflex

    46. Ai3-01999

    47. Estaflex Atc

    48. Pfizer Citroflex A-4

    49. Acetylcitric Acid Tributyl

    50. Ec 201-067-0

    51. Schembl23183

    52. Tributyl O-acetylcitrate, 98%

    53. Chembl1904556

    54. Dtxsid2026446

    55. Acetyl Tributyl Citrate (atbc)

    56. Fema 3080

    57. Nsc3894

    58. Chebi:168067

    59. Citric Acid, Acetyl Tributyl Ester

    60. Acetyltributyl Citrate [ii]

    61. 2-(acetyloxy)-1,2,3-propanetricarboxylic Acid, Tributyl Ester

    62. Zinc3875493

    63. Tox21_112777

    64. Tox21_201779

    65. Tox21_303128

    66. Acetyltributyl Citrate [hsdb]

    67. Tributyl Acetylcitrate [fhfi]

    68. Acetyl Tributyl Citrate [inci]

    69. Akos015895884

    70. Tributyl Acetylcitrate [mart.]

    71. Acetyltributyl Citrate [usp-rs]

    72. Cs-w011697

    73. Tributyl 2-acetylcitrate, >=98%, Fg

    74. Ncgc00164157-01

    75. Ncgc00164157-02

    76. Ncgc00257221-01

    77. Ncgc00259328-01

    78. Bs-18149

    79. Nci60_003698

    80. Citric Acid, O-acetyltributyl Ester

    81. A0822

    82. Citric Acid, Tributyl Ester, Acetate (8ci)

    83. Ft-0621820

    84. Tributyl 2-acetoxy-1,3-propanetricarboxylate

    85. Tributyl Acetylcitrate [ep Monograph]

    86. D70155

    87. Tributyl 2-acetoxy-1,2, 3-propanetricarboxylate

    88. A839285

    89. Sr-01000883988

    90. Q4673294

    91. Sr-01000883988-1

    92. Tributyl 2-(acetyloxy)-1,3-propanetricarboxylic Acid

    93. 2-acetoxy-1,3-propanetricarboxylic Acid Tributyl Ester

    94. Tributyl 2-(acetyloxy)-1,2, 3-propanetricarboxylic Acid

    95. 1,2,3-tributyl 2-(acetyloxy)propane-1,2,3-tricarboxylate

    96. 2-acetoxy-1,2, 3-propanetricarboxylic Acid Tributyl Ester

    97. 1,3-propanetricarboxylic Acid, 2-(acetyloxy)-, Tributyl Ester

    98. 2-(acetyloxy)-1,2,3-propane Tricarboxylic Acid, Tributyl Ester

    99. 2-acetyloxy-1,2,3-propanetricarboxylic Acid Tributyl Ester

    100. Acetyltributyl Citrate, United States Pharmacopeia (usp) Reference Standard

    101. Tributyl Acetylcitrate, European Pharmacopoeia (ep) Reference Standard

    102. Tributyl 2-acetylcitrate, Pharmaceutical Secondary Standard; Certified Reference Material

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 402.5 g/mol
    Molecular Formula C20H34O8
    XLogP33.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count19
    Exact Mass402.22536804 g/mol
    Monoisotopic Mass402.22536804 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity476
    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 Absorption, Distribution and Excretion

    The metabolism of acetyl tributyl citrate was evaluated using groups of male rats (number of animals, weights, and strain not stated). Each animal received a single oral dose of 14C-acetyl tributyl citrate (dose not stated). At 48 hr post dosing, approximately 99% of the administered dose had been excreted either in urine (59% to 70%), feces (25% to 36%), or in the expired air (2%). Only 0.36% to 1.26% of the dose remained in the tissues or carcass.

    Johnson W; International Journal of Toxicology 21 (Suppl.2): 1-17 (2002)

    4.2 Metabolism/Metabolites

    The metabolism of acetyl tributyl citrate was evaluated using groups of male rats (number of animals, weights, and strain not stated). ... Both the absorption and metabolism of 14C-Acetyl tributyl Citrate proceeded rapidly, and the following metabolites were identified: acetyl citrate, monobutyl citrate, acetyl monobutyl citrate, dibutyl citrate, and acetyl dibutyl citrate.

    Johnson W; International Journal of Toxicology 21 (Suppl.2): 1-17 (2002)