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CHEMISTRY
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1 FDF Dossiers, 1 FDA Orange Book

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1 FDA Orange Book

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Chemistry

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Also known as: Metrizoate sodium, 7225-61-8, Isopaque, Triosil, Sodium metrizoate [inn], Metrizoic acid sodium salt

Molecular Formula

C₁₂H₁₀I₃N₂NaO₄

Molecular Weight

649.92 g/mol

InChI Key

UKIYDXCFKFLIMU-UHFFFAOYSA-M

FDA UNII

O65Q227UIC

A diagnostic radiopaque that usually occurs as the sodium salt.

1 2D Structure

Metrizoate Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate

2.1.2 InChI

InChI=1S/C12H11I3N2O4.Na/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19;/h1-3H3,(H,16,18)(H,20,21);/q;+1/p-1

2.1.3 InChI Key

UKIYDXCFKFLIMU-UHFFFAOYSA-M

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

O65Q227UIC

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Benzoic Acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodo-

2. Isopaque

3. Metrizoate

4. Metrizoate Sodium

5. Metrizoic Acid

6. Triosil

2.3.2 Depositor-Supplied Synonyms

1. Metrizoate Sodium

2. 7225-61-8

3. Isopaque

4. Triosil

5. Sodium Metrizoate [inn]

6. Metrizoic Acid Sodium Salt

7. Metrizoate Sodium [usan]

8. O65q227uic

9. Sodium 3-acetamido-2,4,6-triiodo-5-(n-methylacetamido)benzoate

10. Nsc-107431

11. Isopaque 440

12. Metrizoate Sodium (usan)

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

14. Natrii Metrizoas

15. Metrizoato Sodico

16. Metrizoate De Sodium

17. Metrizoic Acid Sodium

18. Ncgc00181093-01

19. Unii-o65q227uic

20. Natrii Metrizoas [inn-latin]

21. Metrizoato Sodico [inn-spanish]

22. Metrizoate De Sodium [inn-french]

23. Einecs 230-624-0

24. Metrizoate Sodium [usan:inn:ban]

25. Nsc 107431

26. Dsstox_cid_28245

27. Dsstox_rid_82747

28. Dsstox_gsid_48270

29. Schembl636612

30. Sodium Metrizoate (jan/inn)

31. Sodium Metrizoate [jan]

32. Chembl1200423

33. Dtxsid4048270

34. Chebi:31730

35. Sodium Metrizoate [mart.]

36. Sodium Metrizoate [who-dd]

37. Tox21_112709

38. Metrizoate Sodium [orange Book]

39. Benzoic Acid, 3-acetamido-2,4,6-triiodo-5-(n-methylacetamido)-, Monosodium Salt

40. Metrizoic Acid Sodium Salt [mi]

41. Cas-7225-61-8

42. D01880

43. Q27285393

44. Sodium;3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoate

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₀I₃N₂NaO₄
Molecular Weight	649.92 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	649.7672 g/mol
Monoisotopic Mass	649.7672 g/mol
Topological Polar Surface Area	89.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	454
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