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    Technical details about DSSTox_CID_31638, learn more about the structure, uses, toxicity, action, side effects and more

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    DSSTox_CID_31638

    APIs // Active Pharmaceutical Ingredients

    PRICE INFORMATION

    DOSSIERs // Finished Dosage Forms

    MARKET PLACE

    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: 88426-33-9, Butalex, Bw-720c, 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione, Bw 720c, 2-((4-tert-butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone
    Molecular Formula
    C21H26O3
    Molecular Weight
    326.4  g/mol
    InChI Key
    NEGDTWQGGLJCTL-UHFFFAOYSA-N
    FDA UNII
    0354RT7LG4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione
    2.1.2 InChI
    InChI=1S/C21H26O3/c1-21(2,3)14-10-8-13(9-11-14)12-17-18(22)15-6-4-5-7-16(15)19(23)20(17)24/h4-7,13-14,22H,8-12H2,1-3H3
    2.1.3 InChI Key
    NEGDTWQGGLJCTL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C1CCC(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    0354RT7LG4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-((4-tert-butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone

    2. Bw 720c

    3. Bw-720c

    2.3.2 Depositor-Supplied Synonyms

    1. 88426-33-9

    2. Butalex

    3. Bw-720c

    4. 3-[(4-tert-butylcyclohexyl)methyl]-4-hydroxynaphthalene-1,2-dione

    5. Bw 720c

    6. 2-((4-tert-butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone

    7. 2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-3-hydroxy-1,4-naphthalenedione

    8. Chembl3182074

    9. 0354rt7lg4

    10. Mmv689480

    11. 2-((4-(1,1-dimethylethyl)cyclohexyl)methyl)-3-hydroxy-1,4-naphthalenedione

    12. Buparvaquonum [latin]

    13. Buparvacuona

    14. Buparvacuona [spanish]

    15. Buparvaquonum

    16. 2-((4-(tert-butyl)cyclohexyl)methyl)-3-hydroxynaphthalene-1,4-dione

    17. 1,4-naphthalenedione, 2-((4-(1,1-dimethylethyl)cyclohexyl)methyl)-3-hydroxy-

    18. Buparvaquone [inn:ban]

    19. Brn 5566006

    20. Unii-0354rt7lg4

    21. 2-[(4-tert-butylcyclohexyl)methyl]-3-hydroxynaphthalene-1,4-dione

    22. 1,4-naphthalenedione, 2-[[4-(1,1-dimethylethyl)cyclohexyl]methyl]-3-hydroxy-

    23. 2-((4-tert-butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthochinon

    24. Buparvaquone [mi]

    25. Buparvaquone [inn]

    26. (rs,rs,rs,rs)-2-((4-tert-butylcyclohexyl)methyl)-3-hydroxy-1,4-naphthoquinone

    27. Dsstox_cid_31638

    28. Dsstox_rid_97522

    29. Dsstox_gsid_57849

    30. Schembl22978

    31. Buparvaquone [mart.]

    32. Chembl292009

    33. Schembl9598809

    34. Zinc1073

    35. Dtxsid4057849

    36. Schembl11030015

    37. Schembl21863689

    38. Buparvaquone, >=98% (hplc)

    39. Ex-a977

    40. Bcp09338

    41. Tox21_113753

    42. Bdbm50504365

    43. Mfcd01712789

    44. S4971

    45. Akos015899876

    46. Zinc100233123

    47. Zinc100871160

    48. Zinc169287877

    49. Zinc584567000

    50. Ccg-267769

    51. Cs-3254

    52. Ncgc00253624-01

    53. As-12853

    54. Butalex;bw 720c;bw-720c;bw720c

    55. Hy-17581

    56. Cas-88426-33-9

    57. Ft-0663898

    58. F17374

    59. Buparvaquone, Vetranal(tm), Analytical Standard

    60. 426b339

    61. Sr-05000022562

    62. Q-200767

    63. Q4998022

    64. Sr-05000022562-1

    65. 2-[[4alpha-(1,1-dimethylethyl)cyclohexan-1alpha-yl]methyl]-3-hydroxy-1,4-naphthalenedione

    66. 2-hydroxy-3-[[(1alpha)-4beta-tert-butylcyclohexyl]methyl]-1,4-naphthoquinone

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 326.4 g/mol
    Molecular Formula C21H26O3
    XLogP35.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass326.18819469 g/mol
    Monoisotopic Mass326.18819469 g/mol
    Topological Polar Surface Area54.4 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity544
    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 MeSH Pharmacological Classification

    Antiprotozoal Agents

    Substances that are destructive to protozoans. (See all compounds classified as Antiprotozoal Agents.)

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