DSSTox_CID_28987

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Also known as: 78649-41-9, Iomeprolum, Iomeron, Imeron, Iomeron 300, N,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(n-methylglycolamido)isophthalamide

Molecular Formula

C₁₇H₂₂I₃N₃O₈

Molecular Weight

777.1 g/mol

InChI Key

NJKDOADNQSYQEV-UHFFFAOYSA-N

FDA UNII

17E17JBP8L

Iomeprol has been investigated for the diagnostic of Coronary Artery Disease.

1 2D Structure

DSSTox_CID_28987

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-N,3-N-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide

2.1.2 InChI

InChI=1S/C17H22I3N3O8/c1-23(9(29)6-26)15-13(19)10(16(30)21-2-7(27)4-24)12(18)11(14(15)20)17(31)22-3-8(28)5-25/h7-8,24-28H,2-6H2,1H3,(H,21,30)(H,22,31)

2.1.3 InChI Key

NJKDOADNQSYQEV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO

2.2 Other Identifiers

2.2.1 UNII

17E17JBP8L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Imeron

2. Iomeprol 350

3. Iomeprol 400

4. Iomeron

2.3.2 Depositor-Supplied Synonyms

1. 78649-41-9

2. Iomeprolum

3. Iomeron

4. Imeron

5. Iomeron 300

6. N,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-5-(n-methylglycolamido)isophthalamide

7. N1,n3-bis(2,3-dihydroxypropyl)-5-(2-hydroxy-n-methylacetamido)-2,4,6-triiodoisophthalamide

8. E-7337

9. 1-n,3-n-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)-methylamino]-2,4,6-triiodobenzene-1,3-dicarboxamide

10. 17e17jbp8l

11. 1185146-41-1

12. Chebi:31710

13. N,n'-bis(2,3-dihydroxypropyl)-5-[glycoloyl(methyl)amino]-2,4,6-triiodoisophthalamide

14. Ncgc00183283-01

15. Iomeprolo

16. E7337

17. 1,3-benzenedicarboxamide, N,n'-bis(2,3-dihydroxypropyl)-5-((hydroxyacetyl)methylamino)-2,4,6-triiodo-

18. Iomeprolum [inn-latin]

19. Unii-17e17jbp8l

20. Iomeprol [usan:inn:ban:jan]

21. Iomeprol [usan]

22. Iomeprol [inn]

23. Iomeprol [jan]

24. Iomeprol [mi]

25. Iomeron 300 (tn)

26. Iomeprol [mart.]

27. Iomeprol [who-dd]

28. Dsstox_cid_28987

29. Dsstox_rid_83252

30. Dsstox_gsid_49061

31. Schembl26981

32. Iomeprol (jan/usan/inn)

33. Chembl2107214

34. Dtxsid1049061

35. Bcp34386

36. Tox21_113611

37. Akos030255901

38. Db11705

39. Ac-30722

40. Cas-78649-41-9

41. Db-056324

42. Ft-0627277

43. Ft-0670399

44. Methylacetamido)-2,4,6-triiodoisophthalamide

45. D01719

46. Iomeprol 100 Microg/ml In Acetonitrile/methanol

47. Iomeprol 100 Microg/ml In Acetonitrile:methanol

48. A839467

49. B-16880

50. N1,n3-bis(2,3-dihydroxypropyl)-5-(2-hydroxy-n-

51. Q6062808

52. 1,3-benzenedicarboxamide, N1,n3-bis(2,3-dihydroxypropyl)-5-[(2-hydroxyacetyl)methylamino]-2,4,6-triiodo-

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₂I₃N₃O₈
Molecular Weight	777.1 g/mol
XLogP3	-2.3
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	10
Exact Mass	776.8541 g/mol
Monoisotopic Mass	776.8541 g/mol
Topological Polar Surface Area	180 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	591
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)

4.2 ATC Code

V08AB10

S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg | Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI:10.5281/zenodo.4587355

V - Various

V08 - Contrast media

V08A - X-ray contrast media, iodinated

V08AB - Watersoluble, nephrotropic, low osmolar x-ray contrast media

V08AB10 - Iomeprol