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    Technical details about DSSTox_CID_3670, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_3670

    APIs // Active Pharmaceutical Ingredients

    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: Ticrynafen, 40180-04-9, Thienylic acid, Selacryn, Diflurex, Ticrex
    Molecular Formula
    C13H8Cl2O4S
    Molecular Weight
    331.2  g/mol
    InChI Key
    AGHANLSBXUWXTB-UHFFFAOYSA-N
    FDA UNII
    HC95205SY4
    A novel diuretic with uricosuric action. It has been proposed as an antihypertensive agent.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic acid
    2.1.2 InChI
    InChI=1S/C13H8Cl2O4S/c14-11-7(13(18)9-2-1-5-20-9)3-4-8(12(11)15)19-6-10(16)17/h1-5H,6H2,(H,16,17)
    2.1.3 InChI Key
    AGHANLSBXUWXTB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CSC(=C1)C(=O)C2=C(C(=C(C=C2)OCC(=O)O)Cl)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    HC95205SY4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Acid, Thienylic

    2. Acid, Tienilic

    3. Anp 3624

    4. Anp-3624

    5. Anp3624

    6. Selacryn

    7. Skf 62698

    8. Skf-62698

    9. Skf62698

    10. Thienylic Acid

    11. Ticrynafen

    2.3.2 Depositor-Supplied Synonyms

    1. Ticrynafen

    2. 40180-04-9

    3. Thienylic Acid

    4. Selacryn

    5. Diflurex

    6. Ticrex

    7. Ticrynafen [usan]

    8. Acido Tienilico

    9. Acide Tienilique

    10. Acidum Tienilicum

    11. 2-(2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic Acid

    12. (2,3-dichloro-4-(2-thenoyl)phenoxy)acetic Acid

    13. 4-(2-thienylketo)-2,3-dichlorophenoxyacetic Acid

    14. 2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]acetic Acid

    15. (2,3-dichloro-4-(2-thiophenecarbonyl)phenoxy)acetic Acid

    16. Tienilic Acid [inn]

    17. [2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]acetic Acid

    18. Sk&f 62698

    19. (2,3-dichloro-4-(2-thienylcarbonyl)phenoxy)acetic Acid

    20. Chebi:9590

    21. Chembl267744

    22. 4-(2-theonyl)-2,3-dichlorphenoxyessigsaeure

    23. Anp 362

    24. Acetic Acid, (2,3-dichloro-4-(2-thienylcarbonyl)phenoxy)-

    25. Hc95205sy4

    26. Ticrynafen (usan)

    27. Tienilic Acid (inn)

    28. Ncgc00159454-02

    29. Ncgc00159454-03

    30. Acetic Acid, [2,3-dichloro-4-(2-thienylcarbonyl)phenoxy]-

    31. Dsstox_cid_3670

    32. Dsstox_rid_77137

    33. Dsstox_gsid_23670

    34. Tienilico Acido [spanish]

    35. Acide Tienilique [inn-french]

    36. Acido Tienilico [inn-spanish]

    37. Acidum Tienilicum [inn-latin]

    38. Tienilico Acido

    39. 2-{2,3-dichloro-4-[(thiophen-2-yl)carbonyl]phenoxy}acetic Acid

    40. Anp 3624

    41. Skf 62698

    42. Cas-40180-04-9

    43. Ccris 5489

    44. Einecs 254-826-3

    45. Ce 3624

    46. Fr 3068

    47. Brn 1260086

    48. Ticrynafan

    49. {[2,3-dichloro-4-(2-thienylcarbonyl)phenyl]oxy}acetic Acid

    50. 4-(2-theonyl)-2,3-dichlorphenoxyessigsaeure [german]

    51. Tienilic-acid

    52. Unii-hc95205sy4

    53. Selacryn (tn)

    54. Ticrynafen [mi]

    55. Ticrynafen, Tienilic Acid

    56. 5-18-02-00008 (beilstein Handbook Reference)

    57. Schembl123608

    58. Tienilic Acid [mart.]

    59. Zinc2166

    60. Tienilic Acid [who-dd]

    61. Dtxsid4023670

    62. Hms3650c20

    63. Tienilic Acid, >=98% (hplc)

    64. Tox21_111681

    65. Tox21_111682

    66. Bdbm50090674

    67. Mfcd00867339

    68. Akos000280732

    69. Db04831

    70. Sk&f-62698

    71. Ncgc00159454-04

    72. Ncgc00159454-09

    73. Da-20731

    74. Hy-21065

    75. Cs-0012688

    76. Ft-0675229

    77. D02386

    78. 7z-0042

    79. Sr-00000000556

    80. Q7801054

    81. Sr-00000000556-2

    82. Brd-k34098590-001-01-3

    83. 2,3-dichloro-4-(2-thienylcarbonyl)-phenoxyacetic Acid

    84. [2,3-dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic Acid

    85. [2,3-dichloro-4-(thiophene-2-carbonyl)-phenoxyl]-acetic Acid

    86. 2-(2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy)aceticacid

    87. [2,3-dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic Acid(ticrynafen)

    88. [2,3-dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic Acid(tienilic Acid)

    89. [2,3-dichloro-4-(thiophene-2-carbonyl)-phenoxy]-acetic Acid (tienilic Acid)

    2.4 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 331.2 g/mol
    Molecular Formula C13H8Cl2O4S
    XLogP34.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count5
    Exact Mass329.9520353 g/mol
    Monoisotopic Mass329.9520353 g/mol
    Topological Polar Surface Area91.8 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity379
    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 Drug Indication

    For the treatment of hypertension.

    5 Pharmacology and Biochemistry
    5.1 MeSH Pharmacological Classification

    Antihypertensive Agents

    Drugs used in the treatment of acute or chronic vascular HYPERTENSION regardless of pharmacological mechanism. Among the antihypertensive agents are DIURETICS; (especially DIURETICS, THIAZIDE); ADRENERGIC BETA-ANTAGONISTS; ADRENERGIC ALPHA-ANTAGONISTS; ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; CALCIUM CHANNEL BLOCKERS; GANGLIONIC BLOCKERS; and VASODILATOR AGENTS. (See all compounds classified as Antihypertensive Agents.)

    Uricosuric Agents

    Gout suppressants that act directly on the renal tubule to increase the excretion of uric acid, thus reducing its concentrations in plasma. (See all compounds classified as Uricosuric Agents.)

    Diuretics

    Agents that promote the excretion of urine through their effects on kidney function. (See all compounds classified as Diuretics.)

    5.2 ATC Code

    C - Cardiovascular system

    C03 - Diuretics

    C03C - High-ceiling diuretics

    C03CC - Aryloxyacetic acid derivatives

    C03CC02 - Tienilic acid

    5.3 Metabolism/Metabolites

    Ticrynafen has known human metabolites that include Thiophene-4,5-epoxide and Tienilic acid-s-oxide.

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

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