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    Technical details about MolPort-001-791-894, learn more about the structure, uses, toxicity, action, side effects and more

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    MolPort-001-791-894

    PRICE INFORMATION

    MARKET PLACE

    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as: 5-isopropyl-2-methylphenol, 499-75-2, Isopropyl-o-cresol, O-thymol, Antioxine, Karvakrol
    Molecular Formula
    C10H14O
    Molecular Weight
    150.22  g/mol
    InChI Key
    RECUKUPTGUEGMW-UHFFFAOYSA-N
    FDA UNII
    9B1J4V995Q
    Carvacrol is a metabolite found in or produced by Saccharomyces cerevisiae.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-methyl-5-propan-2-ylphenol
    2.1.2 InChI
    InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
    2.1.3 InChI Key
    RECUKUPTGUEGMW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C(C)C)O
    2.2 Other Identifiers
    2.2.1 UNII
    9B1J4V995Q
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 5-isopropyl-2-methylphenol

    2.3.2 Depositor-Supplied Synonyms

    1. 5-isopropyl-2-methylphenol

    2. 499-75-2

    3. Isopropyl-o-cresol

    4. O-thymol

    5. Antioxine

    6. Karvakrol

    7. 2-p-cymenol

    8. 5-isopropyl-o-cresol

    9. Isothymol

    10. 2-hydroxy-p-cymene

    11. Phenol, 2-methyl-5-(1-methylethyl)-

    12. P-cymen-2-ol

    13. 2-methyl-5-isopropylphenol

    14. 5-isopropyl-2-methyl-phenol

    15. 2-methyl-5-(1-methylethyl)phenol

    16. 2-methyl-5-(propan-2-yl)phenol

    17. 2-methyl-5-propan-2-ylphenol

    18. 3-isopropyl-6-methylphenol

    19. P-cymene, 2-hydroxy-

    20. O-cresol, 5-isopropyl-

    21. 1-hydroxy-2-methyl-5-isopropylbenzene

    22. 6-methyl-3-isopropylphenol

    23. Phenol, 5-isopropyl-2-methyl-

    24. Cymophenol

    25. Fema No. 2245

    26. Oxycymol

    27. 1-methyl-2-hydroxy-4-isopropylbenzene

    28. Phenol, 3-isopropyl-6-methyl-

    29. 2-hydroxycymene

    30. Nsc 6188

    31. Chebi:3440

    32. Chembl281202

    33. 9b1j4v995q

    34. Nsc-6188

    35. 2-methyl-5-(1-methylethyl)-phenol

    36. Cymene-2-ol, P-

    37. Caswell No. 511

    38. Cymenol

    39. Ccris 7450

    40. Hsdb 906

    41. Einecs 207-889-6

    42. Epa Pesticide Chemical Code 022104

    43. Brn 1860514

    44. Unii-9b1j4v995q

    45. Ai3-03438

    46. Hydroxy-p-cymene

    47. Carvacrol Natural

    48. Carvacrol,(s)

    49. P-cymene-2-ol

    50. Carvacrol, 98%

    51. Mfcd00002236

    52. Dentol

    53. Carvacrol [fcc]

    54. Carvacrol [mi]

    55. Carvacrol [fhfi]

    56. Carvacrol [hsdb]

    57. Carvacrol [inci]

    58. Carvacrol [who-dd]

    59. Dsstox_cid_22074

    60. Dsstox_rid_79916

    61. Dsstox_gsid_42074

    62. Schembl24734

    63. 3-isopropyl-6-methyl Phenol

    64. 3-isopropyl-6-methyl-phenol

    65. 4-06-00-03331 (beilstein Handbook Reference)

    66. Bidd:er0492

    67. Carvacrol, Analytical Standard

    68. Gtpl2497

    69. Carvacrol, Natural, 99%, Fg

    70. Dtxsid6042074

    71. Methyl-5-(1-methylethyl)phenol

    72. P-mentha-1,3,5-trien-2-ol

    73. Wln: Qr B1 Ey1&1

    74. Fema 2245

    75. Nsc6188

    76. Carvacrol, >=98%, Fcc, Fg

    77. Zinc967563

    78. Hy-n0711

    79. Tox21_301378

    80. Bdbm50240433

    81. S3788

    82. Stl453136

    83. Akos000120828

    84. Ac-2688

    85. Ccg-266210

    86. Fs-4199

    87. Lmpr0102090017

    88. Mb00118

    89. Ncgc00256001-01

    90. Cas-499-75-2

    91. Isothymol (=2-isopropyl-4-methyl Phenol)

    92. Carvacrol Cymenol 5-isopropyl-2-methylphenol

    93. Cs-0009729

    94. Ft-0627526

    95. 2-hydroxy-4-isopropyl-1-methylbenzene

    96. C09840

    97. F17722

    98. A827907

    99. Q225543

    100. Carvacrol, Primary Pharmaceutical Reference Standard

    101. W-105999

    102. Benzene,2-hydroxy,4-isopropyl,1-methyl Carvacrol

    103. F8889-1978

    104. Z1317839236

    105. Benzene,2-hydroxy,4-isopropyl,1-methyl Carvacrol

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 150.22 g/mol
    Molecular Formula C10H14O
    XLogP33.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass150.104465066 g/mol
    Monoisotopic Mass150.104465066 g/mol
    Topological Polar Surface Area20.2 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity120
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Minimum/Potential Fatal Human Dose

    4. 4= VERY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN) 50-500 MG/KG, BETWEEN 1 TEASPOON & 1 OZ FOR 70 KG PERSON (150 LB).

    Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-126

    5 Pharmacology and Biochemistry
    5.1 Absorption, Distribution and Excretion

    CARVACROL APPEARS TO BE SLOWLY ABSORBED FROM INTESTINE IN RABBIT, SINCE 22 HR AFTER ADMIN OF 1.5 G, SOME 30% WAS STILL IN GASTRO-INTESTINAL TRACT, ABOUT 25% OF DOSE HAVING BEEN EXCRETED IN URINE.

    OPDYKE DL J; MONOGRAPHS ON FRAGRANCE RAW MATERIALS. CARVACROL; FOOD COSMET TOXICOL 17 (SUPPL) 743 (1979)

    CARVACROL APPLIED TO INTACT SHAVED ABDOMINAL SKIN OF MOUSE WAS NOT ABSORBED WITHIN 2 HR.

    OPDYKE DL J; MONOGRAPHS ON FRAGRANCE RAW MATERIALS. CARVACROL; FOOD COSMET TOXICOL 17 (SUPPL) 743 (1979)

    5.2 Metabolism/Metabolites

    /WHEN FED TO RABBITS,/ THE SUBSTITUTED MONOPHENOLS, THYMOL & CARVACROL, WHICH OCCUR IN ESSENTIAL OILS OF PLANTS...ARE...CONJUGATED WITH GLUCURONIC ACID & SULFATE.

    Parke, D. V. The Biochemistry of Foreign Compounds. Oxford: Pergamon Press, 1968., p. 147

    CARVACROL IS METABOLIZED BY CONJUGATION WITH GLUCURONIC ACID & SULFATE.

    OPDYKE DL J; MONOGRAPHS ON FRAGRANCE RAW MATERIALS. CARVACROL; FOOD COSMET TOXICOL 17 (SUPPL) 743 (1979)

    Carvacrol has known human metabolites that include (2-methyl-5-propan-2-ylphenyl) hydrogen sulfate and (2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-methyl-5-propan-2-ylphenoxy)oxane-2-carboxylic acid.

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

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