Merbromin

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Also known as: 129-16-8, Merbromina, Mercury dibromofluorescein disodium salt, Disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate, Disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;tetrahydrate, Mfcd00013081

Molecular Formula

C₂₀H₉Br₂HgNa₂O₆

Molecular Weight

751.7 g/mol

InChI Key

KQSRXDXJGUJRKE-UHFFFAOYSA-L

A once-popular mercury containing topical antiseptic.

1 2D Structure

Merbromin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate

2.1.2 InChI

InChI=1S/C20H9Br2O5.Hg.2Na.H2O/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26;;;;/h1-7,24H,(H,25,26);;;;1H2/q;;2*+1;/p-2

2.1.3 InChI Key

KQSRXDXJGUJRKE-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C2=C3C=C(C(=O)C=C3OC4=C(C(=C(C=C24)Br)[O-])[Hg])Br)C(=O)[O-].O.[Na+].[Na+]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. 2,7 Dibromo 4 Hydroxymercurifluoresceine

2. 2,7-dibromo-4-hydroxymercurifluoresceine

3. Merbromine

4. Mercurochrome

5. Mercury, (2',7'-dibromo-3',6'-dihydroxy-3-oxospiro(isobenzofuran-1(3h),9'-(9h)xanthen)-4'-yl)hydroxy-, Disodium Salt

2.2.2 Depositor-Supplied Synonyms

1. 129-16-8

2. Merbromina

3. Mercury Dibromofluorescein Disodium Salt

4. Disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;hydrate

5. Disodium;[2,7-dibromo-9-(2-carboxylatophenyl)-3-oxido-6-oxoxanthen-4-yl]mercury;tetrahydrate

6. Mfcd00013081

7. Cinfacromin

8. Merbromino

9. Mercuriocromo

10. Supercrome

11. Sodium Merbromin

12. Sodium Mercurescein

13. Mercurochrome (tn)

14. Merbromin N.f Xii

15. Schembl25312

16. Spectrum1500637

17. Chebi:6763

18. Hms501e17

19. Dtxsid701015061

20. Hms1921m15

21. Hms2092e12

22. Bcp24664

23. Ccg-39726

24. Akos015903744

25. Db13392

26. Ncgc00094822-01

27. Ncgc00094822-02

28. D00861

29. Mercury Dibromofluorescein Disodium Salt, Practical Grade, Crystalline

30. 15015-80-2

31. Disodium [2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3h-xanthen-5-yl](hydroxy)mercury

32. Sodium (2,7-dibromo-9-(2-carboxylatophenyl)-6-oxido-3-oxo-3h-xanthen-5-yl)(hydroxy)mercury

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₉Br₂HgNa₂O₆
Molecular Weight	751.7 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	752.82472 g/mol
Monoisotopic Mass	750.82677 g/mol
Topological Polar Surface Area	90.5 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	801
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	4