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    CAS-534-07-6

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 534-07-6, 1,3-dichloro-2-propanone, 1,3-dichloropropanone, 1,3-dichloropropan-2-one, Sym-dichloroacetone, Bis(chloromethyl) ketone
    Molecular Formula
    C3H4Cl2O
    Molecular Weight
    126.97  g/mol
    InChI Key
    SUNMBRGCANLOEG-UHFFFAOYSA-N
    FDA UNII
    UFH8559WS5
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1,3-dichloropropan-2-one
    2.1.2 InChI
    InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
    2.1.3 InChI Key
    SUNMBRGCANLOEG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C(C(=O)CCl)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    UFH8559WS5
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 1,3-dichloro-2-propanone

    2. 1,3-dichloropropanone

    2.3.2 Depositor-Supplied Synonyms

    1. 534-07-6

    2. 1,3-dichloro-2-propanone

    3. 1,3-dichloropropanone

    4. 1,3-dichloropropan-2-one

    5. Sym-dichloroacetone

    6. Bis(chloromethyl) Ketone

    7. S-dichloroacetone

    8. 2-propanone, 1,3-dichloro-

    9. Bis(chloromethyl)ketone

    10. Bischloromethyl Ketone

    11. 1,3-dichloro-propan-2-one

    12. Chloromethyl Ketone

    13. Ufh8559ws5

    14. .alpha.,.alpha.'-dichloroacetone

    15. Nsc-8745

    16. Dsstox_cid_1577

    17. Dsstox_rid_76217

    18. Dsstox_gsid_21577

    19. Acetone, 1,3-dichloro

    20. Cas-534-07-6

    21. 1,3-dichloroacetona

    22. Ccris 1942

    23. 1,3-dichloroacetona [spanish]

    24. Dichloro-1,3 Acetone [french]

    25. Hsdb 6391

    26. Dichloro-1,3 Acetone

    27. Nsc 8745

    28. Einecs 208-585-6

    29. Un2649

    30. Alpha,gamma-dichloroacetone

    31. Brn 0605456

    32. Unii-ufh8559ws5

    33. 2-propanone,1,3-dichloro-

    34. 1,3-dichloracetone

    35. 1,3 Dichloroacetone

    36. 1.3-dichloroacetone

    37. 1 ,3-dichloroacetone

    38. 1,3-di-chloroacetone

    39. 1,3-dichloro Acetone

    40. 1,3-dichloro-acetone

    41. Chlorometyl-ketone

    42. 2-propanone,3-dichloro-

    43. Alpha,alpha'-dichloroacetone

    44. 1,3-dichloro -2-propanone

    45. Schembl30570

    46. 4-01-00-03219 (beilstein Handbook Reference)

    47. Chembl1231783

    48. Dtxsid2021577

    49. .alpha.,.gamma.-dichloroacetone

    50. 1,3-dichloroacetone, >=95%

    51. 1,3-bis(chloranyl)propan-2-one

    52. Nsc8745

    53. Chebi:156485

    54. 1,3-dichloroacetone [mi]

    55. Zinc1648213

    56. Tox21_201433

    57. Tox21_302809

    58. Bischloromethyl Ketone [hsdb]

    59. Mfcd00000937

    60. Stl163858

    61. Akos000120303

    62. Ncgc00249044-01

    63. Ncgc00256565-01

    64. Ncgc00258984-01

    65. As-39890

    66. 1,3-dichloroacetone [un2649] [poison]

    67. D0401

    68. A829568

    69. Q-200075

    70. Q4917164

    71. F0001-1383

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 126.97 g/mol
    Molecular Formula C3H4Cl2O
    XLogP31.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass125.9639201 g/mol
    Monoisotopic Mass125.9639201 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count6
    Formal Charge0
    Complexity46.8
    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 Absorption, Distribution and Excretion

    ... Readily absorbed through the intact skin of rats and humans.

    Gosselin, R.E., R.P. Smith, H.C. Hodge. Clinical Toxicology of Commercial Products. 5th ed. Baltimore: Williams and Wilkins, 1984., p. II-303