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    2-Benzylsuccinic acid

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 884-33-3, Dl-benzylsuccinic acid, Benzylsuccinic acid, 2-benzylbutanedioic acid, 36092-42-9, Alpha-benzylsuccinic acid
    Molecular Formula
    C11H12O4
    Molecular Weight
    208.21  g/mol
    InChI Key
    GTOFKXZQQDSVFH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-benzylbutanedioic acid
    2.1.2 InChI
    InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)
    2.1.3 InChI Key
    GTOFKXZQQDSVFH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Benzylsuccinic Acid

    2.2.2 Depositor-Supplied Synonyms

    1. 884-33-3

    2. Dl-benzylsuccinic Acid

    3. Benzylsuccinic Acid

    4. 2-benzylbutanedioic Acid

    5. 36092-42-9

    6. Alpha-benzylsuccinic Acid

    7. D,l-benzylsuccinic Acid

    8. Nsc20708

    9. .alpha.-benzylsuccinic Acid

    10. (phenylmethyl)butanedioic Acid

    11. Beta-carboxybenzenebutanoic Acid

    12. Chembl151284

    13. Chebi:16054

    14. Benzenebutanoic Acid, .beta.-carboxy-

    15. Mfcd00798341

    16. Nsc-20708

    17. Mfcd00055798

    18. Nsc 20708

    19. Benzyl Butanedioic Acid

    20. 2-benzyl-succinic Acid

    21. Mono Benzyl Succinic Acid

    22. 2-benzylsuccinic Acid #

    23. Alpha -benzylsuccinic Acid

    24. Cbmicro_015697

    25. Oprea1_299272

    26. Schembl393002

    27. Dl-benzylsuccinic Acid, >=99%

    28. Dtxsid90859847

    29. Butanedioic Acid, (phenylmethyl)-

    30. Hms1608a16

    31. Bcp12215

    32. Bbl028067

    33. Bdbm50121929

    34. S6123

    35. Stk524740

    36. Akos001600536

    37. Akos016038118

    38. Ccg-103996

    39. Hy-w044764

    40. Sb46650

    41. (2r)-2-(phenylmethyl)butanedioic Acid

    42. Ncgc00322037-01

    43. As-10262

    44. Nci60_001739

    45. Sy003042

    46. Bim-0015709.p001

    47. Db-020567

    48. Am20060747

    49. Cs-0037767

    50. Ft-0611323

    51. Ft-0624377

    52. Ft-0652906

    53. Ab01317455-02

    54. 2-benzylbutanedioic Acid;2-benzylsuccinic Acid

    55. 884b333

    56. A842582

    57. Q27098354

    2.3 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 208.21 g/mol
    Molecular Formula C11H12O4
    XLogP31.2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass208.07355886 g/mol
    Monoisotopic Mass208.07355886 g/mol
    Topological Polar Surface Area74.6 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity231
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1