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    CAS 107-91-5

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 107-91-5, Cyanoacetamide, Acetamide, 2-cyano-, Cyanacetamide, Malonamide nitrile, Malonamonitrile
    Molecular Formula
    C3H4N2O
    Molecular Weight
    84.08  g/mol
    InChI Key
    DGJMPUGMZIKDRO-UHFFFAOYSA-N
    FDA UNII
    YBK38G2YXH
    Cyanoacetamide is a chemical compound of cyanide.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-cyanoacetamide
    2.1.2 InChI
    InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)
    2.1.3 InChI Key
    DGJMPUGMZIKDRO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(C#N)C(=O)N
    2.2 Other Identifiers
    2.2.1 UNII
    YBK38G2YXH
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Cyanoacetamide

    2.3.2 Depositor-Supplied Synonyms

    1. 107-91-5

    2. Cyanoacetamide

    3. Acetamide, 2-cyano-

    4. Cyanacetamide

    5. Malonamide Nitrile

    6. Malonamonitrile

    7. Nitrilomalonamide

    8. Cyanoiminoacetic Acid

    9. 3-nitrilo-propionamide

    10. Propionamide, 3-nitrilo-

    11. Usaf Kf-14

    12. Kyanacetamid

    13. Cyano Acetamide

    14. Nsc 6285

    15. 2-cyano-acetamide

    16. Alpha-cyanoacetamide

    17. .alpha.-cyanoacetamide

    18. Amid Kyseliny Kyanoctove

    19. Mfcd00008024

    20. Ybk38g2yxh

    21. Chembl2333142

    22. Nsc-6285

    23. Wln: Zv1cn

    24. Propionamide Nitrile

    25. Kyanacetamid (czech)

    26. Amid Kyseliny Kyanoctove (czech)

    27. Hsdb 2817

    28. Malonic Acid, Monoamide Mononitrile

    29. Einecs 203-531-8

    30. Unii-ybk38g2yxh

    31. Brn 0878221

    32. 2-cyanoacetamid

    33. Ai3-20147

    34. 2-cyanoethanamide

    35. 2-cyano Acetamide

    36. Alpha-cyano-acetamide

    37. Cyanoacetamide, 99%

    38. Cyanoacetamide [mi]

    39. Ec 203-531-8

    40. Cyanoacetamide [hsdb]

    41. Dtxsid2051552

    42. Nsc6285

    43. Nsc8948

    44. Nsc-8948

    45. Bdbm50428735

    46. Akos000118770

    47. Bp-21030

    48. Am20080019

    49. Cs-0006665

    50. Ft-0612105

    51. Ns00006407

    52. En300-17156

    53. W18657

    54. 2-cyanoacetamide (en)acetamide, 2-cyano- (en)

    55. A801779

    56. Q-102768

    57. Q1146906

    58. Z56896153

    59. F0001-0146

    60. Inchi=1/c3h4n2o/c4-2-1-3(5)6/h1h2,(h2,5,6

    61. Propanedioic Acid,monoamide,mononitrile Malonic Acid,monoamide,mononitrile

    62. Xhd

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 84.08 g/mol
    Molecular Formula C3H4N2O
    XLogP3-1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area66.9
    Heavy Atom Count6
    Formal Charge0
    Complexity98.6
    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 Minimum/Potential Fatal Human Dose

    200 to 300 milligrams for an adult human (cyanide salts). (T86)

    5 Pharmacology and Biochemistry
    5.1 Metabolism/Metabolites

    Organic nitriles are converted into cyanide ions through the action of cytochrome P450 enzymes in the liver. Cyanide is rapidly absorbed and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)