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    Technical details about DSSTox_CID_29002, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_29002

    APIs // Active Pharmaceutical Ingredients

    PRICE INFORMATION

    DIGITAL CONTENT

    PharmaCompass

    Phyton is a World Leader in Plant Cell Fermentation Technology and Commercial Manufacturing.

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

    2D Structure
    1. Also known as: 74711-43-6, 2-(10-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid, 89482-00-8, Soleton, Cn-100, Soreton
    Molecular Formula
    C17H14O3S
    Molecular Weight
    298.4  g/mol
    InChI Key
    MUXFZBHBYYYLTH-UHFFFAOYSA-N
    FDA UNII
    H8635NG3PY
    A non-steroidal anti-inflammatory drug approved for use in Japan in 1993.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid
    2.1.2 InChI
    InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)
    2.1.3 InChI Key
    MUXFZBHBYYYLTH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    H8635NG3PY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 74711-43-6

    2. 2-(10-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic Acid

    3. 89482-00-8

    4. Soleton

    5. Cn-100

    6. Soreton

    7. Peon

    8. Zaltoprofen [inn]

    9. Cn 100

    10. Zaltoprofene

    11. Zaltoprofeno

    12. Zaltoprofenum

    13. Zaltoprofen [inn:jan]

    14. Zaltoprofene [inn-french]

    15. Zaltoprofenum [inn-latin]

    16. 2-(10,11-dihydro-10-oxodibenzo[b,f]thiepin-2-yl)propionic Acid

    17. Zaltoprofeno [inn-spanish]

    18. 10,11-dihydro-alpha-methyl-10-oxodibenzo(b,f)thiepin-2-acetic Acid

    19. H8635ng3py

    20. Cn100

    21. Zaltoprofen (+-)-

    22. 2-(6-oxo-5h-benzo[b][1]benzothiepin-3-yl)propanoic Acid

    23. Zaltoprofen Sodium Salt

    24. Ncgc00183878-01

    25. Dsstox_cid_29002

    26. Dsstox_rid_83267

    27. Dsstox_gsid_49076

    28. Zaltoprofen (unspecified)

    29. 10,11-dihydro-alpha-methyl-10-oxodibenzo[b,f]thiepin-2-acetic Acid

    30. 2-(10-oxo-10,11-dihydrodibenzo-[b,f]thiepin-2-yl)propanoic Acid

    31. Smr003500719

    32. Cas-74711-43-6

    33. Einecs 277-973-5

    34. Unii-h8635ng3py

    35. (+-)-10,11-dihydro-alpha-methyl-10-oxodibenzo(b,f)thiepin-2-acetic Acid

    36. Peon (tn)

    37. Zaltoprofen [mi]

    38. Zaltoprofen [jan]

    39. (+-)-2-(10,11-dihydro-10-oxodibenzo(b,f)thiepin-2-yl)propionic Acid

    40. Zaltoprofen (jp17/inn)

    41. Zaltoprofen [mart.]

    42. Zaltoprofen [who-dd]

    43. Mls004774050

    44. Mls006010214

    45. Schembl124047

    46. Amy421

    47. Chembl1765291

    48. Dtxsid0049076

    49. Chebi:32306

    50. Hms3656j14

    51. Hms3744o11

    52. Hms3885e03

    53. Bcp02387

    54. Hy-b0619

    55. Tox21_113634

    56. 10,11-dihydro-alpha-methyl-10-oxo-dibenzo[b,f]thiepin-2-acetic Acid

    57. Mfcd00864323

    58. S3008

    59. Zc-102

    60. Akos015895991

    61. Dibenzo(b,f)thiepin-2-acetic Acid, 10,11-dihydro-alpha-methyl-10-oxo-

    62. Tox21_113634_1

    63. Ccg-267450

    64. Db06737

    65. Gs-3949

    66. Ncgc00263585-01

    67. Ncgc00263585-04

    68. Ac-32652

    69. Ft-0630837

    70. Ft-0656731

    71. Sw219801-1

    72. Z0021

    73. D01547

    74. Ab01565848_02

    75. 711z436

    76. A838204

    77. F0001-2421

    78. 2-(6-oxo-5a,6-dihydrodibenzo[b,f]thiepin-3-yl)propanoic Acid

    79. 10,11-dihydro-alpha-methyl-10-oxo-dibenzo[b,f]thiepin-2-aceticacid

    80. 2-(10,11-dihydro-10-oxodibenzo [b,f] Thiepin-2-yl)propionic Acid

    81. 2-(10,11-dihydro-10-oxodibenzo[b,f]thiepin-2-yl)-propionic Acid

    82. 2-(10-oxo-10,11-dihydro-dibenzo[b,f]thiepin-2-yl)-propionic Acid

    83. (alphar)-10,11-dihydro-alpha-methyl-10-oxodibenzo[b,f]thiepin-2-acetic Acid

    84. (alphas)-10,11-dihydro-alpha-methyl-10-oxodibenzo[b,f]thiepin-2-acetic Acid

    85. 1166864-09-0

    86. 2-{10-oxo-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl}propanoic Acid

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 298.4 g/mol
    Molecular Formula C17H14O3S
    XLogP33.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass298.06636548 g/mol
    Monoisotopic Mass298.06636548 g/mol
    Topological Polar Surface Area79.7 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity422
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    Zaltoprofen has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoyloxy]oxane-2-carboxylic acid, 10-hydroxy-zaltoprofen, and Zaltoprofen S-oxide.

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

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