DSSTox_CID_31457

Synopsis, Chemistry

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Also known as: Sodium iothalamate, 1225-20-3, Angio-conray, Sodium iotalamate, Iotalamate sodium, Iothalamic acid sodium salt

Molecular Formula

C₁₁H₈I₃N₂NaO₄

Molecular Weight

635.89 g/mol

InChI Key

WCIMWHNSWLLELS-UHFFFAOYSA-M

FDA UNII

KDN276D83N

A contrast medium in diagnostic radiology with properties similar to those of diatrizoic acid. It is used primarily as its sodium and meglumine (IOTHALAMATE MEGLUMINE) salts.

1 2D Structure

DSSTox_CID_31457

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate

2.1.2 InChI

InChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1

2.1.3 InChI Key

WCIMWHNSWLLELS-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC(=O)NC1=C(C(=C(C(=C1I)C(=O)[O-])I)C(=O)NC)I.[Na+]

2.2 Other Identifiers

2.2.1 UNII

KDN276D83N

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acid, Iotalamic

2. Acid, Iothalamic

3. Acid, Methalamic

4. Angio Conray

5. Angio-conray

6. Angioconray

7. Conray 420

8. Iodothalamate

9. Iotalamic Acid

10. Iothalamate

11. Iothalamate, Sodium

12. Iothalamic Acid

13. Iothalamic Acid, Calcium (2:1) Salt

14. Iothalamic Acid, Monosilver (1+) Salt

15. Iothalamic Acid, Monosodium Salt

16. Iothalamic Acid, Monosodium Salt, Dimer

17. Lopamidol

18. Methalamic Acid

19. Sodium Iothalamate

2.3.2 Depositor-Supplied Synonyms

1. Sodium Iothalamate

2. 1225-20-3

3. Angio-conray

4. Sodium Iotalamate

5. Iotalamate Sodium

6. Iothalamic Acid Sodium Salt

7. Iothalamate (sodium)

8. Iothalamate Sodium [usp]

9. Sodium Iotalamate Injection

10. Kdn276d83n

11. Monosodium 5-acetamido-2,4,6-triiodo-n-methylisophthalamate

12. Sodium;3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoate

13. Benzoic Acid, 3-(acetylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)-, Monosodium Salt

14. Mediocontrix

15. Angio-contrix

16. Iothalamate Sodium (usp)

17. Conray 80

18. Conray 300

19. Conray 325

20. Conray 400

21. Conray-400

22. Iothalamate Sodium Salt

23. Sodium 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoate

24. Benzoic Acid, 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]-, Monosodium Salt

25. Iotalamate De Sodium

26. Iotalamate De Sodium [french]

27. Iothalamate Sodium (injection)

28. Sodium 3-(acetylamino)-2,4,6-triiodo-5-((methylamino)carbonyl)benzoate

29. Einecs 214-955-8

30. Unii-kdn276d83n

31. Conray 400 (tn)

32. 5-acetylamino-n-methyl-2,4,6-triiodoisophthalamic Acid Sodium Salt

33. Isophthalamic Acid, 5-acetamido-2,4,6-triiodo-n-methyl-, Monosodium Salt

34. Sodium Iotalamate (jp17)

35. Dsstox_cid_31457

36. Dsstox_rid_97343

37. Dsstox_gsid_57668

38. Schembl159919

39. Sodium Iotalamate [jan]

40. Chembl1097620

41. Dtxsid1057668

42. Sodium Iotalamate [mart.]

43. Iothalamate Sodium [vandf]

44. Iotalamate Sodium [who-dd]

45. Tox21_113735

46. Isophthalamic Acid, 5-acetamido-2,4,6-triiodo-n-methyl-, Sodium Salt

47. Iothalamate Sodium [orange Book]

48. Isophthalamic Acid, 5-acetylamino-n-methyl-2,4,6-triiodo-, Sodium Salt

49. Iothalamate Sodium [usp Impurity]

50. Iothalamic Acid Sodium Salt [mi]

51. Ncgc00253600-01

52. Cas-1225-20-3

53. Vascoray Component Iothalamate Sodium

54. D03603

55. Iothalamate Sodium Component Of Vascoray

56. Q27282205

57. Sodium3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₈I₃N₂NaO₄
Molecular Weight	635.89 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	635.7516 g/mol
Monoisotopic Mass	635.7516 g/mol
Topological Polar Surface Area	98.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	426
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2