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MolPort-002-132-045

MolPort-002-132-045

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Also known as: 149-45-1, Tiferron, Disodium 4,5-dihydroxybenzene-1,3-disulfonate, Sodium catechol sulfate, 1,2-dihydroxybenzene-3,5-disulfonic acid disodium salt, 1,3-benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt

Molecular Formula

C₆H₄Na₂O₈S₂

Molecular Weight

314.2 g/mol

InChI Key

ISWQCIVKKSOKNN-UHFFFAOYSA-L

FDA UNII

4X87R5T106

A colorimetric reagent for iron, manganese, titanium, molybdenum, and complexes of zirconium. (From Merck Index, 11th ed)

1 2D Structure

MolPort-002-132-045

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;4,5-dihydroxybenzene-1,3-disulfonate

2.1.2 InChI

InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14;;/h1-2,7-8H,(H,9,10,11)(H,12,13,14);;/q;2*+1/p-2

2.1.3 InChI Key

ISWQCIVKKSOKNN-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

2.2 Other Identifiers

2.2.1 UNII

4X87R5T106

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,2-dihydroxybenzene-3,5-disulfonic Acid Disodium Salt

2.3.2 Depositor-Supplied Synonyms

1. 149-45-1

2. Tiferron

3. Disodium 4,5-dihydroxybenzene-1,3-disulfonate

4. Sodium Catechol Sulfate

5. 1,2-dihydroxybenzene-3,5-disulfonic Acid Disodium Salt

6. 1,3-benzenedisulfonic Acid, 4,5-dihydroxy-, Disodium Salt

7. Sodium 4,5-dihydroxybenzene-1,3-disulfonate

8. Disodium Pyrocatechol-3,5-disulfonate

9. 3,5-disulfocatechol Disodium Salt

10. Sodium Pyrocatechol-3,5-disulfonate

11. Sodium 1,2-dihydroxybenzenedisulfonate

12. Dihydroxy Benzene Disulfonate Disodium Salt

13. Disodium 4,5-dihydroxy-m-benzenedisulfonate

14. Sodium 1,2-dihydroxy-3,5-benzenedisulfonate

15. Chebi:9607

16. Catechol-3,5-disulfonic Acid Disodium Salt

17. Disodium 1,2-dihydroxybenzene-3,5-disulfonate

18. Disodium 4,5-dihydroxybenzene-1,3-disulphonate

19. Disodium 4,5-dihydroxy-1,3-benzenedisulfonate

20. 4,5-dihydroxy-m-benzenedisulfonic Acid Disodium Salt

21. 4x87r5t106

22. M-benzenedisulfonic Acid, 4,5-dihydroxy-, Disodium Salt

23. 4,5-dihydroxy-1,3-benzenedisulfonic Acid Disodium Salt

24. Sdd

25. Nsc-12861

26. Einecs 205-741-5

27. Nsc 12861

28. Pyrocatechol-3,5-disulfonic Acid Disodium Salt

29. Unii-4x87r5t106

30. Tiron, P.a. 99%

31. Tiron [mi]

32. Dsstox_cid_23950

33. Dsstox_rid_80093

34. Dsstox_gsid_43950

35. Schembl22220

36. Chembl110526

37. Dtxsid7043950

38. Amy37894

39. Tox21_302148

40. Mfcd00007473

41. Akos002248727

42. Akos015913779

43. Catechol-3,5-disulfonicaciddisodiumsalt

44. Ncgc00255944-01

45. Cas-149-45-1

46. Sodium Pyrocatechol-2,4-disulfonate

47. Cs-0010164

48. D0567

49. Disodium-1,2-dihydroxybenzene-3,5-disulfonate

50. Q2436330

51. W-108084

52. 4,5-dihydroxy-1,3-benzenedisulfonic Acid, Disodium Salt

53. 1,3-benzenedisulfonic Acid, 4,5-dihydroxy-, Sodium Salt (1:2)

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₆H₄Na₂O₈S₂
Molecular Weight	314.2 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	0
Exact Mass	313.91429799 g/mol
Monoisotopic Mass	313.91429799 g/mol
Topological Polar Surface Area	172 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	413
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	3

4 Drug and Medication Information

4.1 Drug Indication

Chymopapain is indicated for the development of chemonucleolysis which is used for the digestion of the nucleus pulposus in patients with disc herniation confirmed by myelography. A disc herniation occurs when the outer portion of the spinal disc breaks down and the inner portion (nucleus pulposus) leaks out pressing surrounding nerves and leading to irradiating pain. The chemonucleolysis is a non-surgical treatment that involves the injection of an enzyme to dissolve the nucleus pulposus.

5 Pharmacology and Biochemistry

5.1 Pharmacology

The first studies showed that after intradiscal injection of chymopapain the effect involved the removal of the nucleus pulposus leaving the annulus intact. The clinical reports indicated a spontaneous remission of symptoms after the administration of chymopapain. It is also highly documented an increased urinary excretion of glycosaminoglycans.

5.2 MeSH Pharmacological Classification

Indicators and Reagents

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant and Hackh's Chemical Dictionary, 5th ed, p301, p499) (See all compounds classified as Indicators and Reagents.)

5.3 ATC Code

M - Musculo-skeletal system

M09 - Other drugs for disorders of the musculo-skeletal system

M09A - Other drugs for disorders of the musculo-skeletal system

M09AB - Enzymes

M09AB01 - Chymopapain

5.4 Biological Half-Life

Following intra-discal injection, the level of chymopapain decreases gradually and presents a half-life of 2-3 days. The half-life for urinary excretion is reported to be of about 3 days.

5.5 Mechanism of Action

Chymopapain is thought to degrade proteoglycan content of the intervertebral disc causing loss of glycosaminoglycan and water. This effect will cause the shrinkage of the disc and a reduction of the pressure on the nerve root.