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Tox21_202757

Tox21_202757

Synopsis, Chemistry

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Also known as: 24634-61-5, 590-00-1, Sorbistat potassium, Potassium (e,e)-sorbate, Sorbic acid potassium salt, Potassium 2,4-hexadienoate

Molecular Formula

C₆H₇KO₂

Molecular Weight

150.22 g/mol

InChI Key

CHHHXKFHOYLYRE-STWYSWDKSA-M

FDA UNII

1VPU26JZZ4

Mold and yeast inhibitor. Used as a fungistatic agent for foods, especially cheeses.

1 2D Structure

Tox21_202757

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

potassium;(2E,4E)-hexa-2,4-dienoate

2.1.2 InChI

InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;

2.1.3 InChI Key

CHHHXKFHOYLYRE-STWYSWDKSA-M

2.1.4 Canonical SMILES

CC=CC=CC(=O)[O-].[K+]

2.1.5 Isomeric SMILES

C/C=C/C=C/C(=O)[O-].[K+]

2.2 Other Identifiers

2.2.1 UNII

1VPU26JZZ4

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acid, Hexadienoic

2. Acid, Propenylacrylic

3. Acid, Sorbic

4. Hexadienoic Acid

5. Propenylacrylic Acid

6. Sodium Sorbate

7. Sorbate, Potassium

8. Sorbate, Sodium

9. Sorbic Acid

2.3.2 Depositor-Supplied Synonyms

1. 24634-61-5

2. 590-00-1

3. Sorbistat Potassium

4. Potassium (e,e)-sorbate

5. Sorbic Acid Potassium Salt

6. Potassium 2,4-hexadienoate

7. Sorbic Acid, Potassium Salt

8. Potassium (2e,4e)-hexa-2,4-dienoate

9. Fema No. 2921

10. Sorbistat K

11. Potassium (e,e)-2,4-hexadienoate

12. Potassium (e,e)-hexa-2,4-dienoate

13. Potassium;(2e,4e)-hexa-2,4-dienoate

14. Sorbistat-k

15. Potassium Sorbate [nf]

16. Ins No.202

17. Potassium (e,e')-sorbate

18. Ins-202

19. 1vpu26jzz4

20. Potassium Sorbate (e 202)

21. Chebi:77868

22. Potassium Sorbate (nf)

23. E-202

24. 2,4-hexadienoic Acid, Potassium Salt, (2e,4e)-

25. Bb Powder

26. Sorbistat-potassium

27. Caswell No. 701c

28. Potassium Sorbate (e)

29. Potassium Sorbate [usan]

30. Ccris 1894

31. Hsdb 1230

32. Einecs 246-376-1

33. 2,4-hexadienoic Acid, Potassium Salt

34. Unii-1vpu26jzz4

35. Epa Pesticide Chemical Code 075902

36. Potassium 2,4-hexadienoate, (e,e)-

37. Potassium Hexa-2,4-dienoate

38. Ai3-26043

39. E 202

40. 2,4-hexadienoic Acid, Potassium Salt, (e,e)-

41. Mfcd00016546

42. Sorbic Acid, Potassium Salt, (e,e)-

43. 2,4-hexadienoic Acid, Potassium Salt (1:1)

44. Potassium (e,e')-sorbate; Potassium Sorbate

45. Dsstox_cid_7835

46. 2,4-hexadienoic Acid Potassium Salt, (e,e)-

47. Ec 246-376-1

48. Schembl3640

49. 2,4-hexadienoic Acid, (e,e)-, Potassium Salt

50. Dsstox_rid_78585

51. Dsstox_gsid_27835

52. Potassium Trans,trans-sorbate

53. Potassium Sorbate [ii]

54. 2,4-hexadienoic Acid Potassium

55. Potassium Sorbate [fcc]

56. Chembl2106930

57. Dtxsid7027835

58. Potassium Sorbate [fhfi]

59. Potassium Sorbate [inci]

60. Hy-n0626a

61. Potassium Sorbate [vandf]

62. Trans-trans-sorbic Acid Potassium

63. Potassium Sorbate [mart.]

64. Potassium Sorbate [usp-rs]

65. Potassium Sorbate [who-dd]

66. Tox21_202757

67. Akos015915488

68. Potassium Sorbate [ep Impurity]

69. Potassium Trans,trans-2,4-hexadienoate

70. 2,4-hexadienoic Acid, (e,e')-, Potassium Salt; 2,4-hexadienoic Acid, Potassium Salt

71. Potassium Sorbate [ep Monograph]

72. Sorbic Acid Potassium Salt [mi]

73. Ncgc00260304-01

74. Cas-24634-61-5

75. Cs-0102519

76. P1954

77. S0057

78. D02411

79. Trans,trans-2,4-hexadienoic Acid Potassium Salt

80. A817411

81. Q410744

82. J-015607

83. J-524028

84. 2,4-hexadienoic Acid, (e,e')-, Potassium Salt

85. Trans-trans-sorbic Acid Potassium 100 Microg/ml In Water

86. Trans-trans-sorbic Acid Potassium 100 Microg/ml In Methanol

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₆H₇KO₂
Molecular Weight	150.22 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	150.00831095 g/mol
Monoisotopic Mass	150.00831095 g/mol
Topological Polar Surface Area	40.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	127
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Drug and Medication Information

4.1 Therapeutic Uses

One hundred and twenty-two cases of vaginal fungal infections treated with potassium sorbate are presented. A new method of follow-up home application by means of vaginal tampons is tried. Relief of symptoms is prompt, and yeast organism disappear; the safety and superior efficacy of a strengthened (3%) solution is established. Treatment of fungal infections in males is also discussed.

PMID:1078608 McKinnon DA, Rodgerson EB; Obstet Gynecol 45 (1): 108-10 (1975)

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Food Preservatives

Substances capable of inhibiting, retarding or arresting the process of fermentation, acidification or other deterioration of foods. (See all compounds classified as Food Preservatives.)

5.2 Metabolism/Metabolites

The results of metabolic studies were that sorbic acid was qualitatively metabolized in the same manner as the saturated or singly unsaturated fatty acids of the same C-atom number. Under normal conditions, sorbic acid was almost completely oxidized to carbon dioxide and water. /Sorbic acid/

Cosmetic Ingredient Review; J Am Col Toxicol 7 (6): 837-80 (1988)