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Chemistry

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Also known as: Acid green 3, 4680-78-8, Fd&c green no. 1, C.i. acid green 3, Pontacyl green b, Acid green b

Molecular Formula

C₃₇H₃₅N₂NaO₆S₂

Molecular Weight

690.8 g/mol

InChI Key

XKTMIJODWOEBKO-UHFFFAOYSA-M

FDA UNII

4L2574620F

1 2D Structure

Brilliant Green

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;3-[[N-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate

2.1.2 InChI

InChI=1S/C37H36N2O6S2.Na/c1-3-38(26-28-10-8-14-35(24-28)46(40,41)42)33-20-16-31(17-21-33)37(30-12-6-5-7-13-30)32-18-22-34(23-19-32)39(4-2)27-29-11-9-15-36(25-29)47(43,44)45;/h5-25H,3-4,26-27H2,1-2H3,(H-,40,41,42,43,44,45);/q;+1/p-1

2.1.3 InChI Key

XKTMIJODWOEBKO-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=CC=CC=C5.[Na+]

2.2 Other Identifiers

2.2.1 UNII

4L2574620F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. C.i. 42085

2. C.i. Acid Green 3

3. Food Green 1

2.3.2 Depositor-Supplied Synonyms

1. Acid Green 3

2. 4680-78-8

3. Fd&c Green No. 1

4. C.i. Acid Green 3

5. Pontacyl Green B

6. Acid Green B

7. Food Green 1

8. C.i. Acid Green 3, Sodium Salt

9. Guinea Green

10. C.i. Food Green 1

11. Leather Green B

12. Acidal Green G

13. Acilan Green B

14. Amacid Green B

15. Fenazo Green L

16. Calcocid Green G

17. Guinea Green Ba

18. Intracid Green F

19. Kiton Green F

20. Vondacid Green L

21. Acid Green G

22. Acid Green L

23. Acid Green S

24. Kiton Green Fc

25. Sulpho Green 2b

26. Lissamine Green G

27. Merantine Green G

28. Hispacid Green Gb

29. Pontacyl Green Bl

30. Acid Green 2g

31. Naphthalene Green G

32. Fd And C Green No. 1

33. Guinee Green B

34. Acid Green L Extra

35. Fd & C Green No. 1

36. Fdc Green 1

37. C.i. 42085

38. Hidacid Emerald Green

39. Acid Blue 255

40. Acid Leather Green F

41. Fd&c Green 1

42. C.i. Acid Green 3, Monosodium Salt

43. Acid Leather Green 3g

44. Brilliant Green 3embl

45. Neran Brilliant Green G

46. Bucacid Guinea Green Ba

47. Naphthalene Lake Green G

48. Ci 42085

49. A.f. Green No. 1

50. Naphthalene Leather Green G

51. Sulfacid Brilliant Green 1b

52. Chebi:90112

53. Benzenemethanaminium, N-ethyl-n-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, Hydroxide, Inner Salt, Sodium Salt

54. 4l2574620f

55. Japan Green 1

56. Ci Acid Green 1

57. Ci Food Green 1

58. Af Green No. 1

59. Brillant Green 3embl

60. Zelen Kysela 3 [czech]

61. Zelen Kysela 3

62. Ci Acid Green 3 (van)

63. Color Index No. 42085

64. Benzenemethanaminium, N-ethyl-n-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, Inner Salt, Sodium Salt (1:1)

65. Sodium 3-((ethyl((1e,4e)-4-((4-(ethyl(3-sulfonatobenzyl)amino)phenyl)(phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)ammonio)methyl)benzenesulfonate

66. Nsc-5016

67. Nsc-8684

68. Zelen Potravinarska 1 [czech]

69. Ci Acid Green 3, Sodium Salt

70. C.i. Acid Green 3 (van)

71. Zelen Potravinarska 1

72. Hsdb 6366

73. Ci Acid Green 3, Monsodium Salt

74. Nsc 5016

75. Nsc 8684

76. Einecs 225-132-8

77. Guinee Green

78. Guinia Green B

79. Unii-4l2574620f

80. Mfcd00012122

81. Dsstox_cid_671

82. Midori402

83. Dsstox_rid_75723

84. Dsstox_gsid_20671

85. Midori402 [inci]

86. Guinea Green B [ii]

87. Guinea Green B [mi]

88. Benzenemethanaminium, N-ethyl-n-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)phenylmeth- Ylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, Hydroxide, Inner Salt, Sodium Salt

89. Schembl590697

90. Guinea Green B [iarc]

91. Chembl1333604

92. Dtxsid3020671

93. Tox21_301679

94. C.i. Acid Green 3 [hsdb]

95. Guinea Green B, Dye Content 50 %

96. Akos015903220

97. Akos024319590

98. Akos025310848

99. Fd&c Green No. 1 (delisted)

100. Ncgc00164409-01

101. Ncgc00255259-01

102. Ammonium, Ethyl(4-(p-(ethyl(m-sulfobenzyl)amino)-alpha-phenylbenzylidene)- 2,5-cyclohexadien-1-ylidene)(m-sulfobenzyl)-, Hydroxide, Inner Salt, Sodium Salt

103. Benzenemethanaminium, N-ethyl-n-(4-((4-(ethyl((3-sulfophenyl)methyl)amino)phenyl)phenylmethylene)-2,5-cyclohexadien-1-ylidene)-3-sulfo-, Inner Salt, Sodium Salt

104. Hydrogen (ethyl)(4-(alpha-(4-(ethyl(3-sulphonatobenzyl)amino)phenyl)benzylidene)cyclohexa-2,5-dien-1-ylidene)(3-sulphonatobenzyl)ammonium, Sodium Salt

105. N-ethyl-(4-(p-(ethyl-(m-sulfobenzyl)amino)-alpha-phenylbenzylidene)-2,5-cyclohexadien-1-ylidene)(m-sulfobenzyl)ammonium Hydroxide Inner Salt So Dium Salt

106. Sodium 3-[(ethyl{(1e,4e)-4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}ammonio)methyl]benzenesulfonate

107. Cas-4680-78-8

108. Cs-0452697

109. Ft-0626839

110. G0176

111. D90723

112. Q27162324

113. Ammonium, Ethyl(4-(p-(ethyl(m-sulfobenzyl)amino)-alpha-phenylbenzylidene)- 2,5-cyclohexadien-1-ylidene)(m- Sulfobenzyl)-, Hydroxide, Inner Salt, Sodium Salt

114. N-ethyl-(4-(p-(ethyl-(m-sulfobenzyl)amino)-.alpha.-phenylbenzylidene)-2,5-cyclohexadien-1-ylidene)(m-sulfobenzyl)ammonium Hydroxide Inner Salt Sodium Salt

115. Sodium 3-(((z)-ethyl((z)-4-((4-(ethyl(3-sulfonatobenzyl)amino)phenyl)(phenyl)methylene)cyclohexa-2,5-dienylidene)ammonio)methyl)benzenesulfonate

116. Sodium 3-((ethyl(4-((4-(ethyl(3-sulfonatobenzyl)amino)phenyl)(phenyl)methylene)cyclohexa-2,5-dien-1-ylidene)ammonio)methyl)benzenesulfonate

117. Sodium 3-[(ethyl{4-[(4-{ethyl[(3-sulfonatophenyl)methyl]amino}phenyl)(phenyl)methylidene]cyclohexa-2,5-dien-1-ylidene}azaniumyl)methyl]benzene-1-sulfonate

118. Sodium;3-[[n-ethyl-4-[[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]anilino]methyl]benzenesulfonate

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₇H₃₅N₂NaO₆S₂
Molecular Weight	690.8 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	690.18342347 g/mol
Monoisotopic Mass	690.18342347 g/mol
Topological Polar Surface Area	137 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1250
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	2

4 Pharmacology and Biochemistry

4.1 Absorption, Distribution and Excretion

Studies in rats involving oral administration showed that only small amounts of the dye (< 5%) are absorbed and excreted unchanged in the bile. Following its iv injection in rats, about 75% of the dye was excreted in the bile within 4 hr.

IARC. Monographs on the Evaluation of the Carcinogenic Risk of Chemicals to Humans. Geneva: World Health Organization, International Agency for Research on Cancer, 1972-PRESENT. (Multivolume work). Available at: https://monographs.iarc.fr/ENG/Classification/index.php, p. V16 204 (1978)

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