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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

Metrizoate Sodium
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 Weight 649.92 g/mol
Molecular Formula C12H10I3N2NaO4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass649.7672 g/mol
Monoisotopic Mass649.7672 g/mol
Topological Polar Surface Area89.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity454
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Contrast Media

Substances used to allow enhanced visualization of tissues. (See all compounds classified as Contrast Media.)


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