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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Acid red 98, 6441-77-6, C.i. acid red 98, Ci 45405, C.i. 45405, Qdw0t759t6

Molecular Formula

C₂₀H₄Br₄Cl₂K₂O₅

Molecular Weight

793.0 g/mol

InChI Key

JBBPTUVOZCXCSU-UHFFFAOYSA-L

FDA UNII

QDW0T759T6

1 2D Structure

Phloxine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dipotassium;2',4',5',7'-tetrabromo-4,7-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

2.1.2 InChI

InChI=1S/C20H6Br4Cl2O5.2K/c21-7-3-5-17(13(23)15(7)27)30-18-6(4-8(22)16(28)14(18)24)20(5)12-10(26)2-1-9(25)11(12)19(29)31-20;;/h1-4,27-28H;;/q;2*+1/p-2

2.1.3 InChI Key

JBBPTUVOZCXCSU-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=CC(=C2C(=C1Cl)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)[O-])Br)Br)[O-])Br)Cl.[K+].[K+]

2.2 Other Identifiers

2.2.1 UNII

QDW0T759T6

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acid Red 98

2. C.i. 45405

3. C.i. Acid Red 98

4. Ci Acid Red 98

5. Merck 1371

6. Phloxine

7. Phloxine Sodium

2.3.2 Depositor-Supplied Synonyms

1. Acid Red 98

2. 6441-77-6

3. C.i. Acid Red 98

4. Ci 45405

5. C.i. 45405

6. Qdw0t759t6

7. Fluorescein, 4,7-dichloro-2',4',5',7'-tetrabromo-, Dipotassium Salt

8. Spiro(isobenzofuran-1(3h),9'-(9h)xanthen)-3-one, 2',3',5',7'-tetrabromo-4,7-dichloro-3',6'-dihydroxy-, Dipotassium Salt

9. Dipotassium 3,6-dichloro-2-(2,4,5,7-tetrabromo-6-oxido-3-oxoxanthen-9-yl)benzoate

10. Phloxine K

11. Toyo Acid Phloxine

12. Spiro(isobenzofuran-1(3h),9'-(9h)xanthen)-3-one, 2',4',5',7'-tetrabromo-4,7-dichloro-3',6'-dihydroxy-, Potassium Salt (1:2)

13. Ci Acid Red 98

14. Ccris 9133

15. Spiro[isobenzofuran-1(3h),9'-[9h]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,7-dichloro-3',6'-dihydroxy-, Potassium Salt (1:2)

16. Einecs 229-225-4

17. Unii-qdw0t759t6

18. Schembl340126

19. C.i. Food Red 92

20. Dtxsid80912314

21. Ci 45405 [inci]

22. 2,4,5,7-tetrabromo-12,15-dichlorofluorescein, Dipotassium Salt

23. 4,6-dichloro-2',4',5',7'-tetrabromofluorescein Dipotassium Salt

24. Fluorescein, 2',4',5',7'-tetrabromo-4,7-dichloro-, Dipotassium Salt

25. 2',4',5',7'-tetrabromo-4,7-tetrabromo-4,7-dichloro-3',6'-dihydrox- Yspiro(isobenzofuran-1(3h)9'-(9h)xanthen)-3-one, Dipotassium Salt

26. 2',4',5',7'-tetrabromo-4,7-tetrabromo-4,7-dichloro-3',6'- Dihydrox- Yspiro(isobenzofuran-1(3h)9'-(9h)xanthen)-3-one, Dipotassium Salt

27. Dipotassium;2',4',5',7'-tetrabromo-4,7-dichloro-3-oxospiro[2-benzofuran-1,9'-xanthene]-3',6'-diolate

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₄Br₄Cl₂K₂O₅
Molecular Weight	793.0 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	791.54024 g/mol
Monoisotopic Mass	787.54434 g/mol
Topological Polar Surface Area	81.6 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	714
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

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