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Also known as: 35453-19-1, 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid, 5-amino-2,4,6-triiodo-1,3-benzenedicarboxylic acid, 1,3-benzenedicarboxylic acid, 5-amino-2,4,6-triiodo-, 5-amino-2,4,6-iodoisophthalic acid, Mfcd00190167
Molecular Formula
C8H4I3NO4
Molecular Weight
558.83  g/mol
InChI Key
JEZJSNULLBSYHV-UHFFFAOYSA-N
FDA UNII
A17G990RT0

CAS 35453-19-1
1 2D Structure

CAS 35453-19-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
2.1.2 InChI
InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
2.1.3 InChI Key
JEZJSNULLBSYHV-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1(=C(C(=C(C(=C1I)N)I)C(=O)O)I)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
A17G990RT0
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 35453-19-1

2. 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic Acid

3. 5-amino-2,4,6-triiodo-1,3-benzenedicarboxylic Acid

4. 1,3-benzenedicarboxylic Acid, 5-amino-2,4,6-triiodo-

5. 5-amino-2,4,6-iodoisophthalic Acid

6. Mfcd00190167

7. Isophthalic Acid, 5-amino-2,4,6-triiodo-

8. A17g990rt0

9. 2,4,6-triiodo-5-aminoisophthalic Acid

10. Unii-a17g990rt0

11. Einecs 252-575-4

12. 5-amino-2,4,6-triiodoisophthalicacid

13. 4b9h

14. Ec 252-575-4

15. Yswg562

16. Mls006011502

17. Schembl377437

18. Dtxsid10188969

19. Bcp13935

20. Zinc4806327

21. Stl290529

22. Akos005287314

23. Ac-8409

24. Cs-w022287

25. Iohexol Impurity K [ep Impurity]

26. As-12308

27. Smr002528285

28. Sy030125

29. Am20060610

30. Bb 0310408

31. Ft-0619972

32. 5-amino-2,4,6-triiodoisophthalic Acid, 95%

33. O11343

34. Sr-01000944807

35. Sr-01000944807-1

36. W-106670

37. Q27273489

38. F6782-3693

39. Z1270446351

40. 5-amino-2,4,6-triiodoisophthalic Acid, Analytical Standard

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 558.83 g/mol
Molecular Formula C8H4I3NO4
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass558.7275 g/mol
Monoisotopic Mass558.7275 g/mol
Topological Polar Surface Area101 Ų
Heavy Atom Count16
Formal Charge0
Complexity286
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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