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1,3,5-Trihydroxybenzene Dihydrate

1,3,5-Trihydroxybenzene dihydrate

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Also known as: 108-73-6, Benzene-1,3,5-triol, 1,3,5-trihydroxybenzene, 1,3,5-benzenetriol, Phloroglucin, Phloroglucine

Molecular Formula

C₆H₆O₃

Molecular Weight

126.11 g/mol

InChI Key

QCDYQQDYXPDABM-UHFFFAOYSA-N

FDA UNII

DHD7FFG6YS

A trinitrobenzene derivative with antispasmodic properties that is used primarily as a laboratory reagent.

1 2D Structure

1,3,5-Trihydroxybenzene dihydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzene-1,3,5-triol

2.1.2 InChI

InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H

2.1.3 InChI Key

QCDYQQDYXPDABM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C=C1O)O)O

2.2 Other Identifiers

2.2.1 UNII

DHD7FFG6YS

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,3,5-benzenetriol

2. Benzene-1,3,5-triol

3. Spasfon-lyoc

4. Spassirex

2.3.2 Depositor-Supplied Synonyms

1. 108-73-6

2. Benzene-1,3,5-triol

3. 1,3,5-trihydroxybenzene

4. 1,3,5-benzenetriol

5. Phloroglucin

6. Phloroglucine

7. Spasfon-lyoc

8. Dilospan S

9. Sym-trihydroxybenzene

10. S-trihydroxybenzene

11. 5-hydroxyresorcinol

12. Benzene-s-triol

13. 3,5-dihydroxyphenol

14. Benzene, Trihydroxy

15. 5-oxyresorcinol

16. Phloroglucinol Anhydrous

17. Floroglucinol

18. Floroglucin

19. 5-oxyresorcinolphloroglucin

20. 1,3,5-thb

21. 1,3,5-trihydroxycyclohexatriene

22. 1,3,5-triol

23. Benzene, 1,3,5-trihydroxy-

24. 5-benzenetriol

25. 1,2,5-trihydroxybenzene

26. Nsc 1572

27. Mfcd00002286

28. Phloroglucinol (jan)

29. Dhd7ffg6ys

30. Nsc-1572

31. Benezene-1,3,5-triol

32. Chembl473159

33. Chebi:16204

34. Phloroglucinol [jan]

35. Floroglucin [czech]

36. Floroglucinol [czech]

37. Phloroglucinol, Anhydrous

38. Ccris 4147

39. Unii-dhd7ffg6ys

40. Ncgc00166270-01

41. Einecs 203-611-2

42. Brn 1341907

43. Ai3-08848

44. Phloroglucinol Ts

45. 1,5-benzenetriol

46. 13x

47. Dilospan S (tn)

48. Phloroglucinol [ban]

49. 1,5-trihydroxybenzene

50. 1,5-triol

51. Benzene,3,5-trihydroxy-

52. Wln: Qr Cq Eq

53. 1,3,5-trihydroxylbenzene

54. 1,3,5-trihydroxy Benzene

55. 1,3,5-trihydroxy-benzene

56. Phloroglucinol [mi]

57. 1,3, 5-trihydroxybenzene

58. Schembl26311

59. Phloroglucinol [inci]

60. 1,5-trihydroxycyclohexatriene

61. 4-06-00-07361 (beilstein Handbook Reference)

62. Phloroglucinol, P.a., 99%

63. Phloroglucinol [mart.]

64. Phloroglucinol [who-dd]

65. 1,3,5-benzenetriol, Anhydrous

66. Dtxsid9048354

67. Nsc1572

68. Zinc391883

69. Act13446

70. Bbl018701

71. Bdbm50249069

72. Phloroglucinol [ep Monograph]

73. Stl146346

74. Phloroglucinol (1,3,5-benzenetriol)

75. Phloroglucinol, >=99.0% (hplc)

76. Akos000119851

77. Am84333

78. Db12944

79. Fs-4574

80. 1,3,5-benzenetriol (acd/name 4.0)

81. Ncgc00166270-02

82. Ac-10081

83. Ft-0606511

84. Ft-0673853

85. P0249

86. P1376

87. Phloroglucinol 100 Microg/ml In Acetonitrile

88. C02183

89. D00152

90. F13526

91. A801919

92. Q899008

93. Q-200070

94. Phloroglucinol, Plant Cell Culture Tested, Bioreagent

95. F0001-0177

96. Phloroglucinol, Used To Detect The Presence Of Wood Fiber.

97. Phloroglucinol (anhydrous), European Pharmacopoeia (ep) Reference Standard

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₆H₆O₃
Molecular Weight	126.11 g/mol
XLogP3	0.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	126.031694049 g/mol
Monoisotopic Mass	126.031694049 g/mol
Topological Polar Surface Area	60.7 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	63.3
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Indicators and Reagents

Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant and Hackh's Chemical Dictionary, 5th ed, p301, p499) (See all compounds classified as Indicators and Reagents.)

4.2 ATC Code

A - Alimentary tract and metabolism

A03 - Drugs for functional gastrointestinal disorders

A03A - Drugs for functional gastrointestinal disorders

A03AX - Other drugs for functional gastrointestinal disorders

A03AX12 - Phloroglucinol

4.3 Metabolism/Metabolites

Phloroglucinol is a known human metabolite of 2-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)prop-2-en-1-one and Epicatechin.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560