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    Trepibutone

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 41826-92-0, Supacal, 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid, Aa 149; supacal, Colibil, 3-(2',4',5'-triethoxybenzoyl)propionic acid
    Molecular Formula
    C16H22O6
    Molecular Weight
    310.34  g/mol
    InChI Key
    YPTFHLJNWSJXKG-UHFFFAOYSA-N
    FDA UNII
    H1187LU49Q
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-oxo-4-(2,4,5-triethoxyphenyl)butanoic acid
    2.1.2 InChI
    InChI=1S/C16H22O6/c1-4-20-13-10-15(22-6-3)14(21-5-2)9-11(13)12(17)7-8-16(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)
    2.1.3 InChI Key
    YPTFHLJNWSJXKG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC1=CC(=C(C=C1C(=O)CCC(=O)O)OCC)OCC
    2.2 Other Identifiers
    2.2.1 UNII
    H1187LU49Q
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-(2',4',5'-triethoxybenzoyl)propionic Acid

    2. 3-(2',4',5'-triethoxybenzoyl)propionic Acid, Sodium Salt

    3. Aa 149

    2.3.2 Depositor-Supplied Synonyms

    1. 41826-92-0

    2. Supacal

    3. 4-oxo-4-(2,4,5-triethoxyphenyl)butanoic Acid

    4. Aa 149; Supacal

    5. Colibil

    6. 3-(2',4',5'-triethoxybenzoyl)propionic Acid

    7. H1187lu49q

    8. Ncgc00167448-01

    9. Dsstox_cid_26634

    10. Dsstox_rid_81781

    11. Dsstox_gsid_46634

    12. Trepibuton

    13. Trepibutonum

    14. Triethoxybenzoylpropionate

    15. Trepibutone [inn:jan]

    16. Trepibuton [inn-spanish]

    17. Trepibutonum [inn-latin]

    18. Cas-41826-92-0

    19. 3-(2,4,5-triethoxybenzoyl)propionic Acid

    20. Aa149

    21. Brn 2059640

    22. Choliatron

    23. Unii-h1187lu49q

    24. Trepibutone ,(s)

    25. Supacal (tn)

    26. 2,4,5-triethoxy-gamma-oxobenzenebutanoic Acid

    27. Trepibutone [mi]

    28. Trepibutone [inn]

    29. Trepibutone [jan]

    30. Propionic Acid, 3-(2,4,5-triethoxybenzoyl)-

    31. Trepibutone (jp17/inn)

    32. Trepibutone [mart.]

    33. Schembl25039

    34. Trepibutone [who-dd]

    35. Zinc2208

    36. Chembl1725880

    37. Dtxsid6046634

    38. Chebi:32255

    39. Bcp13812

    40. Tox21_112452

    41. Aa-149

    42. Akos015896171

    43. Tox21_112452_1

    44. Db13311

    45. Ncgc00167448-02

    46. 3-(2,4,5-triethoxybenzoyl)propionicacid

    47. Bs-52034

    48. Hy-108283

    49. Cs-0028138

    50. 4-oxo-4-(2,4,5-triethoxyphenyl)butanoicacid

    51. Aa149; Aa 149; Aa-149

    52. D01365

    53. F74234

    54. 3-(2',4',5'-triethoxybenzoyl)-propionic Acid

    55. 826t920

    56. Q7838676

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 310.34 g/mol
    Molecular Formula C16H22O6
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count10
    Exact Mass310.14163842 g/mol
    Monoisotopic Mass310.14163842 g/mol
    Topological Polar Surface Area82.1 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity357
    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

    A03 - Drugs for functional gastrointestinal disorders

    A03A - Drugs for functional gastrointestinal disorders

    A03AX - Other drugs for functional gastrointestinal disorders

    A03AX09 - Trepibutone