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    Chemistry

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    Also known as: 115-77-5, 2,2-bis(hydroxymethyl)propane-1,3-diol, Tetramethylolmethane, Penetek, Pentek, Metab-auxil
    Molecular Formula
    C5H12O4
    Molecular Weight
    136.15  g/mol
    InChI Key
    WXZMFSXDPGVJKK-UHFFFAOYSA-N
    FDA UNII
    SU420W1S6N
    Pentaerythritol
    1 2D Structure

    Pentaerythritol

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,2-bis(hydroxymethyl)propane-1,3-diol
    2.1.2 InChI
    InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
    2.1.3 InChI Key
    WXZMFSXDPGVJKK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(C(CO)(CO)CO)O
    2.2 Other Identifiers
    2.2.1 UNII
    SU420W1S6N
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Auxitrans

    2. Hydrafuca

    3. Pentaerythritol, Calcium, Zinc Salt

    4. Pentaerythritol, Sodium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. 115-77-5

    2. 2,2-bis(hydroxymethyl)propane-1,3-diol

    3. Tetramethylolmethane

    4. Penetek

    5. Pentek

    6. Metab-auxil

    7. Monopentaerythritol

    8. Pentaerythrite

    9. Auxinutril

    10. Maxinutril

    11. Monopentek

    12. Hercules P6

    13. Tetrahydroxymethylmethane

    14. Methane Tetramethylol

    15. Tetrakis(hydroxymethyl)methane

    16. 2,2-bis(hydroxymethyl)-1,3-propanediol

    17. 1,3-propanediol, 2,2-bis(hydroxymethyl)-

    18. Pentaerithrityl

    19. Tetra(hydroxymethyl)methane

    20. Thme

    21. Pe 200

    22. Auxitrans

    23. 1,1,1-tris(hydroxymethyl)ethanol

    24. Nsc 8100

    25. Su420w1s6n

    26. Nsc-8100

    27. Dsstox_cid_6943

    28. Dsstox_rid_78264

    29. Dsstox_gsid_26943

    30. 334974-06-0

    31. 1,3-propanediol, 2,2-bis(hydroxymethyl)-, Homopolymer

    32. Pentaerythrital

    33. 54640-10-7

    34. Cas-115-77-5

    35. Charmor Pm 15

    36. Ccris 2306

    37. Hsdb 872

    38. Einecs 204-104-9

    39. Mfcd00004692

    40. Brn 1679274

    41. Unii-su420w1s6n

    42. Auxenutril

    43. Pentaertyhritol

    44. Hydrafuca

    45. Ai3-19571

    46. Hercules Mono-pe

    47. Auxitrans (tn)

    48. Mono Pentaerythritol

    49. 3sy

    50. Pentaerythritol, Cp

    51. Tetramethylol Methane

    52. Pentaerythritol, 98%

    53. Pentaerythritol, 99%

    54. Monopentaerythrito

    55. Pentaerythritol-[13c]

    56. Ec 204-104-9

    57. Pentaerythritol, Sodium Salt

    58. Pentaerythritol [mi]

    59. Schembl15049

    60. Wln: Q1x1q1q1q

    61. 4-01-00-02812 (beilstein Handbook Reference)

    62. C(ch2oh)4

    63. Pentaerythritol [hsdb]

    64. Pentaerythritol [inci]

    65. 1, 2,2-bis(hydroxymethyl)-

    66. Pentaerythritol [mart.]

    67. Chembl3186112

    68. Dtxsid2026943

    69. Pentaerythritol [who-dd]

    70. 1,2-diacylglycerol-ld-pe-pool

    71. Nsc8100

    72. Chebi:134760

    73. Damiana Powder & Powder Extract

    74. Zinc391843

    75. Methane, Tetrakis(hydroxymethyl)-,

    76. Amy40485

    77. Pentaerythritol, Calcium, Zinc Salt

    78. Tox21_201921

    79. Tox21_303573

    80. Stl483077

    81. Akos009166690

    82. Db13526

    83. 2,2-bis-hydroxymethyl-propane-1,3-diol

    84. Ncgc00249136-01

    85. Ncgc00257496-01

    86. Ncgc00259470-01

    87. Bp-13392

    88. 2,2-bis(hydroxymethyl)-propane-1,3-diol

    89. Ft-0652275

    90. Ft-0673583

    91. P0039

    92. Black Cohosh Root Powder & Powder Extract

    93. D08331

    94. A803483

    95. Q421828

    96. Q-201541

    97. Q-201892

    98. F0001-0283

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 136.15 g/mol
    Molecular Formula C5H12O4
    XLogP3-2.4
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass136.07355886 g/mol
    Monoisotopic Mass136.07355886 g/mol
    Topological Polar Surface Area80.9 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity51.8
    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 ATC Code

    A - Alimentary tract and metabolism

    A06 - Drugs for constipation

    A06A - Drugs for constipation

    A06AD - Osmotically acting laxatives

    A06AD14 - Pentaerithrityl

    4.2 Absorption, Distribution and Excretion

    10 mg/kg (14)C-pentaerythrite, administered orally to 12 mice (females), was absorbed and excreted rapidly. Half of the administered dose left the gastrointestinal tract within 15 min and 68% of the dose appeared in the urine and feces after 4 hr. The compound detected was pentaerythrite.

    European Commission, ESIS; IUCLID Dataset, Pentaerythritol (115-77-5) p.44 (2000 CD-ROM edition). Available from, as of February 18, 2010: https://esis.jrc.ec.europa.eu/

    In ... experiments with (14)carbon pentaerythritol, 69% of (14)carbon was excreted, probably as unchanged compound, in 24 hr urine and 23% in feces /after oral administration to dogs/. Blood levels were greatest after 1 hr.

    The Chemical Society. Foreign Compound Metabolism in Mammals. Volume 1: A Review of the Literature Published Between 1960 and 1969. London: The Chemical Society, 1970., p. 42

    Kinetics of urinary excretion of pentaerythritol were first order and apparently dose-independent ...

    The Chemical Society. Foreign Compound Metabolism in Mammals. Volume 2: A Review of the Literature Published Between 1970 and 1971. London: The Chemical Society, 1972., p. 446

    Feeding studies in human volunteers revealed that about 85% of pentaerythritol fed was eliminated unchanged in urine. Elimination was essentially complete in 30 hr.

    American Conference of Governmental Industrial Hygienists. Documentation of the TLV's and BEI's with Other World Wide Occupational Exposure Values. CD-ROM Cincinnati, OH 45240-1634 2007.

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    04-Jan-2021
    29-Oct-2024
    KGS
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    Average Price (USD/KGS)

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