Prestwick3_000835

Synopsis, Chemistry

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Also known as: Tetrahydroxyquinone, 319-89-1, 2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione, Tetrahydroxy-1,4-benzoquinone, Kelox, Tetrahydroxy-p-benzoquinone

Molecular Formula

C₆H₄O₆

Molecular Weight

172.09 g/mol

InChI Key

DGQOCLATAPFASR-UHFFFAOYSA-N

FDA UNII

U7L4P6H0SU

1 2D Structure

Prestwick3_000835

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione

2.1.2 InChI

InChI=1S/C6H4O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h7-8,11-12H

2.1.3 InChI Key

DGQOCLATAPFASR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1(=C(C(=O)C(=C(C1=O)O)O)O)O

2.2 Other Identifiers

2.2.1 UNII

U7L4P6H0SU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Tetrahydroxy-1,4-quinone

2.3.2 Depositor-Supplied Synonyms

1. Tetrahydroxyquinone

2. 319-89-1

3. 2,3,5,6-tetrahydroxycyclohexa-2,5-diene-1,4-dione

4. Tetrahydroxy-1,4-benzoquinone

5. Kelox

6. Tetrahydroxy-p-benzoquinone

7. Terasin

8. Hpek-1

9. Tetrahydroxy-p-quinone

10. Tetrahydroxy-1,4-quinone

11. Tetrahydroxyparabenzoquinone

12. Tetroquinona

13. Tetroquinonum

14. 2,5-cyclohexadiene-1,4-dione, 2,3,5,6-tetrahydroxy-

15. 2,3,5,6-tetrahydroxy-p-benzoquinone

16. Nsc-112931

17. U7l4p6h0su

18. Nsc112931

19. Ncgc00095043-01

20. P-benzoquinone, 2,3,5,6-tetrahydroxy-

21. Dsstox_cid_25897

22. Dsstox_rid_81209

23. Dsstox_gsid_45897

24. Tetrahydroxy-1,4-benzoquinone;tetrahydroxybenzoquinone

25. Tetrochinone

26. Tetrochinone [dcit]

27. Tetrahydroxy-1,4-benzoquinone Hydrate

28. Cas-319-89-1

29. Tetroquinone [usan:inn]

30. Unii-u7l4p6h0su

31. Tetroquinonum [inn-latin]

32. Tetroquinona [inn-spanish]

33. Tetraoxychinon

34. 2,3,5,6-tetrahydroxy-1,4-benzoquinone

35. 4-benzoquinone

36. Sr-05000002066

37. Tetrahydroxy-1

38. Tetrahydroxy Quinone

39. Einecs 206-275-5

40. Nsc 112931

41. Tetrahydroxybenzoquinone

42. Spectrum_001691

43. Prestwick0_000835

44. Prestwick1_000835

45. Prestwick2_000835

46. Prestwick3_000835

47. Spectrum2_000866

48. Spectrum3_000750

49. Spectrum4_000847

50. Spectrum5_001627

51. Tetroquinone [mi]

52. Tetroquinone (usan/inn)

53. Tetroquinone [inn]

54. Tetroquinone [usan]

55. Bspbio_000789

56. Bspbio_002340

57. Kbiogr_001453

58. Kbioss_002171

59. Divk1c_000623

60. Schembl167587

61. Spectrum1503330

62. Spbio_000911

63. Spbio_002710

64. 2,3,5,6-tetrahydroxy-2,5-cyclohexadiene-1,4-dione

65. Bpbio1_000869

66. Schembl4657549

67. Chembl1329029

68. Dtxsid9045897

69. Hms501p05

70. Kbio1_000623

71. Kbio2_002171

72. Kbio2_004739

73. Kbio2_007307

74. Kbio3_001560

75. Chebi:137472

76. Ninds_000623

77. Hms1922a16

78. Hms2093e07

79. Pharmakon1600-01503330

80. 2,5,6-tetrahydroxy-p-benzoquinone

81. Hy-b1106

82. Yea33416

83. Zinc1665742

84. Tox21_111400

85. Ccg-39742

86. Mfcd00001597

87. Nsc758457

88. P-benzoquinone,3,5,6-tetrahydroxy-

89. Stl453704

90. Akos006228209

91. Tox21_111400_1

92. Cs-4703

93. Ds-3819

94. Nsc-758457

95. 2,4-dione, 2,3,5,6-tetrahydroxy-

96. Idi1_000623

97. Ncgc00095043-02

98. Ncgc00095043-03

99. Ncgc00095043-04

100. Ncgc00095043-07

101. 2,3,5,6-tetrahydroxybenzo-1,4-quinone

102. Ac-18203

103. 2,3,5,6-tetrahydroxy-[1,4]benzoquinone

104. Sbi-0051815.p002

105. Db-068561

106. Tetrahydroxycyclohexa-2,5-diene-1,4-dione

107. 2,3,5,6-tetrahydroxybenzo-1,4-quinone #

108. Ft-0656093

109. T1090

110. D06096

111. F17741

112. Ab00052347_04

113. A821088

114. J-018590

115. Q3546866

116. Sr-05000002066-1

117. 2,3,5,6-tetrahydroxy-2,5-cyclohexadien-1,4-dione

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₆H₄O₆
Molecular Weight	172.09 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	172.00078784 g/mol
Monoisotopic Mass	172.00078784 g/mol
Topological Polar Surface Area	115 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	272
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	1