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CHEMISTRY

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Chemistry

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Also known as: 7-hydroxycoumarin, 93-35-6, 7-hydroxy-2h-chromen-2-one, Hydrangin, Skimmetin, 7-hydroxycoumarine

Molecular Formula

C₉H₆O₃

Molecular Weight

162.14 g/mol

InChI Key

ORHBXUUXSCNDEV-UHFFFAOYSA-N

FDA UNII

60Z60NTL4G

umbelliferone is a natural product found in Ficus septica, Ficus virens, and other organisms with data available.

1 2D Structure

93-35-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-hydroxychromen-2-one

2.1.2 InChI

InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H

2.1.3 InChI Key

ORHBXUUXSCNDEV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC2=C1C=CC(=O)O2)O

2.2 Other Identifiers

2.2.1 UNII

60Z60NTL4G

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 7-hydroxycoumarin

2. 7-hydroxycoumarin Sulfate

3. 7-hydroxycoumarin, 14c-labeled

2.3.2 Depositor-Supplied Synonyms

1. 7-hydroxycoumarin

2. 93-35-6

3. 7-hydroxy-2h-chromen-2-one

4. Hydrangin

5. Skimmetin

6. 7-hydroxycoumarine

7. Hydrangine

8. Skimmetine

9. 7-oxycoumarin

10. Umbelliferon

11. 2h-1-benzopyran-2-one, 7-hydroxy-

12. 7-hydroxy-2h-1-benzopyran-2-one

13. 7-hydroxychromen-2-one

14. Coumarin, 7-hydroxy-

15. Beta-umbelliferone

16. 7-hydroxy Coumarin

17. Nsc 19790

18. 7 Hc

19. 7-hydroxy-coumarin

20. Mfcd00006878

21. Nsc19790

22. Chembl51628

23. 60z60ntl4g

24. 7-hc

25. 7-hydroxy-1-benzopyran-2-one

26. Chebi:27510

27. Nsc-19790

28. 7-oxidanylchromen-2-one

29. 7-hydroxycumarin

30. Dichrin A

31. Ccris 3591

32. Einecs 202-240-3

33. 32922-68-2

34. Brn 0127683

35. Unii-60z60ntl4g

36. Ai3-38054

37. 7-hydroxycoumarin, 14c-labeled

38. 7-hydroxycournarin

39. Beta -umbelliferone

40. 07l

41. 7-hydroxy-coumarine

42. .beta.-umbelliferone

43. Umbelliferone, 99%

44. 7-hydroxy-2-chromenone

45. Coumarin Derivative, 3a

46. 7 Oh Coumarin

47. Spectrum2_001962

48. Spectrum3_000751

49. 7-hydroxy-chromen-2-one

50. 7-hydroxycoumarin Sulphate

51. Umbelliferone [mi]

52. 7-hydroxy Coumarin ,(s)

53. Bidd:pxr0126

54. Schembl22018

55. Bspbio_002362

56. Spectrum231084

57. 5-18-01-00386 (beilstein Handbook Reference)

58. Mls002207035

59. Bidd:er0671

60. 2-hydroxy-7h-chromen-7-one

61. Spbio_002083

62. 7-hydroxy Coumarin-[13c6]

63. Umbelliferone [who-dd]

64. Megxp0_000814

65. Dtxsid5052626

66. Acon1_000219

67. Kbio3_001582

68. Zinc58111

69. 7-hydroxy-2h-chromen-2-one #

70. Umbelliferone, Analytical Standard

71. Hms1607m21

72. Hms2271n09

73. Hms3741m03

74. 2-hydroxy-7h-1-benzopyran-7-one

75. Albb-021296

76. Cs-d1186

77. Hy-n0573

78. Str04824

79. Bbl027620

80. Bdbm50174558

81. Ccg-39436

82. S3675

83. Stk331042

84. Umbelliferone (hydrangin, Skimmetin)

85. Akos000120867

86. Nsc-019790

87. Sdccgmls-0066941.p001

88. 7-hydroxycoumarin;hydrangin;nsc 19790

89. Ncgc00095801-01

90. Ncgc00095801-02

91. Ncgc00095801-03

92. Ncgc00178691-01

93. Ncgc00178691-02

94. Ac-18399

95. Ac-34707

96. Nci60_001646

97. Smr000112324

98. Sy001924

99. Db-014673

100. Bb 0218364

101. Ft-0621430

102. H0236

103. N2282

104. Umbelliferone, Vetec(tm) Reagent Grade, 98%

105. A14827

106. C09315

107. U-3000

108. A801734

109. A844525

110. Q416196

111. Brd-k87991767-001-02-0

112. Brd-k87991767-001-03-8

113. Z57150899

114. F0722-0129

115. 7-hydroxycoumarin; Umbelliferone; 7-hydroxy-2h-1-benzopyran-2-one

116. Umbelliferone, Suitable For Fluorescence Indicator, >=98.0% (hplc)

117. 142044-47-1

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₉H₆O₃
Molecular Weight	162.14 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	46.5
Heavy Atom Count	12
Formal Charge	0
Complexity	222
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 Metabolism/Metabolites

7-Hydroxycoumarin is a known human metabolite of 7-ethoxycoumarin, 7-methoxycoumarin, and coumarin.

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

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