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CAS 133-91-5
PharmaCompass
CAS 133-91-5
Also known as: 2-hydroxy-3,5-diiodobenzoic acid, 133-91-5, 3,5-diiodo-2-hydroxybenzoic acid, Benzoic acid, 2-hydroxy-3,5-diiodo-, 2-hydroxy-3,5-diiodobenzoate, 3,5-diiodosalicylate
Molecular Formula
C7H4I2O3
Molecular Weight
389.915  g/mol
InChI Key
DHZVWQPHNWDCFS-UHFFFAOYSA-N
FDA UNII
1496OH15B6

1 2D Structure

CAS 133-91-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-hydroxy-3,5-diiodobenzoic acid
2.1.2 InChI
InChI=1S/C7H4I2O3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
2.1.3 InChI Key
DHZVWQPHNWDCFS-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=C(C=C(C(=C1I)O)C(=O)O)I
2.2 Other Identifiers
2.2.1 UNII
1496OH15B6
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 2-hydroxy-3,5-diiodobenzoic Acid

2. 133-91-5

3. 3,5-diiodo-2-hydroxybenzoic Acid

4. Benzoic Acid, 2-hydroxy-3,5-diiodo-

5. 2-hydroxy-3,5-diiodobenzoate

6. 3,5-diiodosalicylate

7. 2-hydroxy-3,5-diiodobenzenecarboxylic Acid

8. Salicylic Acid, 3,5-diiodo-

9. Diiodosalicylic Acid

10. 2-hydroxy-3,5-diiodo-benzoic Acid

11. Nsc 6303

12. Benzoic Acid, 3,5-diiodo-2-hydroxy-

13. Unii-1496oh15b6

14. 3,5-diiodosalicylicacid

15. Einecs 205-124-0

16. Brn 2615358

17. Ai3-33355

18. Nsc6303

19. Dhzvwqphnwdcfs-uhfffaoysa-n

20. Mfcd00002444

21. Diu

22. Acmc-1bpso

23. Rarechem Al Be 0656

24. Ac1l1rdy

25. Ac1q4ped

26. 3,5-diidosalicylic Acid

27. Salicylic Acid,5-diiodo-

28. D0a8md

29. 3,5-diiodo Salicylic Acid

30. Wln: Qvr Bq Ci Ei

31. 3,5,di-iodo Salicylic Acid

32. Schembl425350

33. Chembl1232243

34. Dtxsid3059636

35. Ctk0h5838

36. 2-hydroxy-3,5-diiodo-benzoicaci

37. 2-hydroxy-3,5-diiodobenzoicacid

38. 3,5-diiodosalicylic Acid, 99%

39. Molport-001-640-738

40. 3,5-diiodo-2-benzoxybenzoic Acid

41. 653-14-5 (mono-lithium Salt)

42. Ks-00000vn8

43. Nsc-6303

44. Zinc3860382

45. Anw-19595

46. Sbb085179

47. Stk301498

48. Akos001049528

49. 1496oh15b6

50. An-5111

51. Db04674

52. Ls11419

53. Mcule-7740906422

54. Tra0120966

55. 17274-17-8 (mono-hydrochloride Salt)

56. Ac-23693

57. Aj-45994

58. Ak-58172

59. As-12979

60. Or011908

61. Or182610

62. Or213544

63. Kb-179642

64. Kb-179648

65. Ls-144316

66. Rt-001482

67. Tl8000803

68. D1677

69. Ft-0614632

70. St24040665

71. St45060640

72. St50585200

73. J-650227

74. S01-0556

75. W-108290

76. Z56957494

77. Inchi=1/c7h4i2o3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10h,(h,11,12

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 389.915 g/mol
Molecular Formula C7H4I2O3
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass389.825 g/mol
Monoisotopic Mass389.825 g/mol
Topological Polar Surface Area57.5 A^2
Heavy Atom Count12
Formal Charge0
Complexity186
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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