DSSTox_CID_3729

Synopsis, Chemistry

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Also known as: Sodium tyropanoate, Bilopaque, Lumopaque, 7246-21-1, Bilopac, Tyropaque

Molecular Formula

C₁₅H₁₇I₃NNaO₃

Molecular Weight

663.00 g/mol

InChI Key

KTVKGXZZBQCBGD-UHFFFAOYSA-M

FDA UNII

XRJ0P5FAYO

A diagnostic aid as a radiopaque medium in cholecystography.

1 2D Structure

DSSTox_CID_3729

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate

2.1.2 InChI

InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1

2.1.3 InChI Key

KTVKGXZZBQCBGD-UHFFFAOYSA-M

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

XRJ0P5FAYO

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bilopaque

2. Sodium Tyropanoate

3. Sodium, Tyropanoate

4. Tyropanoate

5. Tyropanoate, Sodium

6. Win 88512

7. Win-88512

8. Win88512

2.3.2 Depositor-Supplied Synonyms

1. Sodium Tyropanoate

2. Bilopaque

3. Lumopaque

4. 7246-21-1

5. Bilopac

6. Tyropaque

7. Nsc-107434

8. Win 8851-2

9. Tyropanoate Sodium [usan]

10. Tyropanoic Acid Sodium Salt

11. Xrj0p5fayo

12. Sodium Tyropanoate [inn]

13. Win-8851-2

14. Sodium;2-[[3-(butanoylamino)-2,4,6-triiodophenyl]methyl]butanoate

15. Natrii Tyropanoas

16. Tyropanoate Sodium (usan)

17. Natrium Tyropanoat

18. Sodium Tyropanoate; Tyropanoat; Bilopac; Bilopaque; Lumopaque; Nsc 107434

19. Tiropanoato Sodico

20. Natrii Tyropanoas [inn-latin]

21. Tyropanoate De Sodium

22. Tiropanoato Sodico [inn-spanish]

23. Unii-xrj0p5fayo

24. Tyropanoate De Sodium [inn-french]

25. Einecs 230-653-9

26. Bilopaque?

27. Tyropanoate Sodium [usan:usp]

28. Bilopaque (tn)

29. Sodium 3-butyramido-.alpha.-ethyl-2,4,6-triiodohydrocinnamate

30. Natrium 2-(3-butyramido-2,4,6-triiodbenzyl)butyrat

31. Sodium 3-butyramido-alpha-ethyl-2,4,6-triiodohydrocinnamate

32. 2-(3-butyramido-2,4,6-triiodbenzyl)buttersaeure, Natrium-salz

33. Ncgc00181094-01

34. 3-butyramido-alpha-ethyl-2,4,6-triiodohydrocinnamic Acid Sodium Salt

35. Dsstox_cid_3729

36. Alpha-ethyl-beta-(2,4,6-triiodo-3-butyramidophenyl)propionic Acid Sodium Salt

37. Benzenepropanoic Acid, Alpha-ethyl-2,4,6-triiodo-3-((1-oxobutyl)amino)-, Monosodium Salt

38. Dsstox_rid_77169

39. Dsstox_gsid_23729

40. Schembl104929

41. Sodium Tyropanoate (jan/inn)

42. Tyropanoate Sodium [mi]

43. Chembl1200899

44. Dtxsid2023729

45. Sodium Tyropanoate [jan]

46. Chebi:32273

47. Tyropanoate Sodium [vandf]

48. Sodium Tyropanoate [mart.]

49. Sodium Tyropanoate [who-dd]

50. Tox21_112710

51. Hydrocinnamic Acid, 3-butyramido-alpha-ethyl-2,4,6-triiodo-, Monosodium Salt

52. Hydrocinnamic Acid, 3-butyramido-alpha-ethyl-2,4,6-triiodo-, Sodium Salt

53. Tyropanoate Sodium [orange Book]

54. Cas-7246-21-1

55. D01884

56. Q27293969

57. Sodium 2-{[3-(butanoylamino)-2,4,6-triiodophenyl]methyl}butanoate

58. Sodium-2-[(3-butanoylamino-2,4,6-triiodo-phenyl)methyl]butanoate

59. Benzenepropanoic Acid, .alpha.-ethyl-2,4,6-triiodo-3-((1-oxobutyl)amino)-, Monosodium Salt

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₇I₃NNaO₃
Molecular Weight	663.00 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	662.8240 g/mol
Monoisotopic Mass	662.8240 g/mol
Topological Polar Surface Area	69.2 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	400
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2