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    Sulforaphane

    ACTIVE PHARMA INGREDIENTS

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 4478-93-7, Dl-sulforaphane, 1-isothiocyanato-4-(methylsulfinyl)butane, Sulforafan, D,l-sulforaphane, 1-isothiocyanato-4-methylsulfinylbutane
    Molecular Formula
    C6H11NOS2
    Molecular Weight
    177.3  g/mol
    InChI Key
    SUVMJBTUFCVSAD-UHFFFAOYSA-N
    FDA UNII
    41684WL1GL
    Sulforaphane is a naturally-occurring phytochemical belonging to the class of isothiocyanates. As the aglycone metabolite of glucosinolate glucoraphanin (sulforaphane glucosinolate), sulforaphane acts as an antioxidant and potent stimulator of endogenous detoxifying enzymes. This agent displays anticarcinogenic properties due to its ability to induce phase II detoxification enzymes, such as glutathione S-transferase and quinone reductase, thereby providing protection against certain carcinogens and toxic, reactive oxygen species. Broccoli sprouts contain large amounts of sulforaphane, which is also found in other cruciferous vegetables including cabbage and kale. (NCI04)
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-isothiocyanato-4-methylsulfinylbutane
    2.1.2 InChI
    InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
    2.1.3 InChI Key
    SUVMJBTUFCVSAD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CS(=O)CCCCN=C=S
    2.2 Other Identifiers
    2.2.1 UNII
    41684WL1GL
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. (+-)-sulforaphane

    2. (r)-sulforaphane

    3. (s)-sulforaphane

    4. 1-isothiocyanato-4-methylsulphinylbutane

    5. 4-methylsulfoxybutylisothiocyanate

    6. Sulforafan

    7. Sulforaphane, (r)-

    8. Sulphoraphane

    2.3.2 Depositor-Supplied Synonyms

    1. 4478-93-7

    2. Dl-sulforaphane

    3. 1-isothiocyanato-4-(methylsulfinyl)butane

    4. Sulforafan

    5. D,l-sulforaphane

    6. 1-isothiocyanato-4-methylsulfinylbutane

    7. Butane, 1-isothiocyanato-4-(methylsulfinyl)-

    8. 1-isothiocyanato-4-(methylsulfinyl)-butane

    9. (+/-)-sulforaphane

    10. Chebi:47807

    11. 41684wl1gl

    12. 4-(methylsulfinyl)butyl Isothiocyanate

    13. Nsc-749790

    14. Sulforaphane, (r)-

    15. (s)-1-isothiocyanato-4-(methylsulfinyl)butane

    16. R,s-sulforaphane

    17. Sulphoraphane

    18. Sulforaphane (unspecified)

    19. Sfn

    20. Sulforaphane Extract

    21. Ccris 7221

    22. Broccoli Sprout Extracts

    23. Butane, 1-isothiocyanato-4-[(s)-methylsulfinyl]-

    24. Sulforathane

    25. Unii-41684wl1gl

    26. S)-sulforaphane

    27. D,l-sulforaphane-[d8]

    28. Butane,1-isothiocyanato-4-(methylsulfinyl)-

    29. Chembl48802

    30. Schembl105202

    31. Gtpl6569

    32. Dtxsid8036732

    33. Sulforaphane, (+/-)-

    34. Hms3746m17

    35. Bcp31547

    36. 4-methylsulfinyl Butyl Isothiocyanate

    37. Bdbm50073654

    38. Mfcd00198068

    39. Nsc749790

    40. S5771

    41. 4-isothiocyanatobutyl Methyl Sulfoxide

    42. Akos006282481

    43. Cs-7809

    44. Nsc 749790

    45. 4-(methylsulfinyl)-butyl Isothiocyanate

    46. Sulforaphane (+/-)-form [mi]

    47. 1-isothiocyanato-4-methylsulfinyl-butane

    48. Ac-34421

    49. Hy-13755

    50. 1-isothiocyanato-4-(methylsulfinyl)butane #

    51. Ft-0674748

    52. Ft-0674749

    53. Ft-0674750

    54. Ft-0674751

    55. U0142

    56. F17072

    57. 478s937

    58. A912495

    59. Q424489

    60. Dl-sulforaphane, >=90% (hplc), Synthetic, Liquid

    61. Q-100160

    62. Brd-a58955223-001-02-0

    63. Isothiocyanic Acid, 4-(methylsulfinyl)butyl Ester

    64. (r)-sulforaphane;(-)-sulforaphane;4-methylsulfinylbutyl Isothiocyanate

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 177.3 g/mol
    Molecular Formula C6H11NOS2
    XLogP31.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass177.02820632 g/mol
    Monoisotopic Mass177.02820632 g/mol
    Topological Polar Surface Area80.7 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity152
    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 MeSH Pharmacological Classification

    Anticarcinogenic Agents

    Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)