1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-hydroxy-6-oxido-9H-xanthen-9-yl)benzoate

2.1.2 InChI

InChI=1S/C20H6Br4Cl4O5.2Na/c21-5-1-3-7(8-9(20(31)32)13(26)15(28)14(27)12(8)25)4-2-6(22)17(30)11(24)19(4)33-18(3)10(23)16(5)29;;/h1-2,7,29-30H,(H,31,32);;/q;2*+1/p-2

2.1.3 InChI Key

GFSNXSXKYPCYDQ-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=C2C(C3=CC(=C(C(=C3OC2=C(C(=C1Br)O)Br)Br)[O-])Br)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Disodium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetrabromo-3-hydroxy-6-oxido-9h-xanthen-9-yl)benzoate

2. D & C Red 28

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₄Br₄Cl₄Na₂O₅
Molecular Weight	831.6 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	831.52712 g/mol
Monoisotopic Mass	825.53417 g/mol
Topological Polar Surface Area	92.6 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	752
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	3

Disodium 2,3,4,5-Tetrachloro-6-(2,4,5,7-Tetrabromo-3-Hydroxy-6-Oxido-9H-Xanthen-9-Yl)Benzoate

Disodium 2,3,4,5-Tetrachloro-6-(2,4,5,7-Tetrabromo-3-Hydroxy-6-Oxido-9H-Xanthen-9-Yl)Benzoate

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