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5-Chloro-2-Methyl-4-Isothiazolin-3-One

5-Chloro-2-Methyl-4-Isothiazolin-3-One

Synopsis, Chemistry

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Also known as: 26172-55-4, Methylchloroisothiazolinone, Cmit, 5-chloro-2-methyl-3(2h)-isothiazolone, 3(2h)-isothiazolone, 5-chloro-2-methyl-, 5-chloro-2-methyl-2h-isothiazol-3-one

Molecular Formula

C₄H₄ClNOS

Molecular Weight

149.60 g/mol

InChI Key

DHNRXBZYEKSXIM-UHFFFAOYSA-N

FDA UNII

DEL7T5QRPN

Methylchloroisothiazolinone (MCI) is an isothiazolinone commonly used as a preservative with antibacterial and antifungal properties. It is found within many commercially available cosmetics, lotions, and makeup removers. It is also a known dermatological sensitizer and allergen; some of its side effects include flaky or scaly skin, breakouts, redness or itchiness, and moderate to severe swelling in the eye area. The American Contact Dermatitis Society named Methylchloroisothiazolinone the Contact Allergen of the Year for 2013. Sensitivity to Methylchloroisothiazolinone may be identified with a clinical patch test.

Methylchloroisothiazolinone is a Standardized Chemical Allergen. The physiologic effect of methylchloroisothiazolinone is by means of Increased Histamine Release, and Cell-mediated Immunity.

1 2D Structure

5-Chloro-2-Methyl-4-Isothiazolin-3-One

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-chloro-2-methyl-1,2-thiazol-3-one

2.1.2 InChI

InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

2.1.3 InChI Key

DHNRXBZYEKSXIM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=O)C=C(S1)Cl

2.2 Other Identifiers

2.2.1 UNII

DEL7T5QRPN

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-chloro-2-methyl-4-isothiazolin-3-one Hydrochloride

2. 5-chloro-2-methylisothiazolin-3-one

3. 5-chloro-n-methylisothiazolone

4. 5243-k-cg

5. Methylchloro-isothiazolinone

6. Methylchloroisothiazolinone

2.3.2 Depositor-Supplied Synonyms

1. 26172-55-4

2. Methylchloroisothiazolinone

3. Cmit

4. 5-chloro-2-methyl-3(2h)-isothiazolone

5. 3(2h)-isothiazolone, 5-chloro-2-methyl-

6. 5-chloro-2-methyl-2h-isothiazol-3-one

7. 5-chloro-2-methyl-3-isothiazolone

8. 5-chloro-n-methylisothiazolone

9. 5-chloro-2-methylisothiazolin-3-one

10. 5-chloro-2-methylisothiazol-3(2h)-one

11. 5-chloro-2-methyl-1,2-thiazol-3-one

12. Chloromethylisothiazolinone

13. 5-chloro-n-methylisothiazolin-3-one

14. Hs 818

15. N-methyl-5-chloroisothiazolone

16. 4-isothiazolin-3-one, 5-chloro-2-methyl-

17. 5-chloro-2-methyl-4-isothiazoline-3-one

18. Del7t5qrpn

19. N-methyl-5-chloroisothiazolin-3-one

20. 5-chloro-2-methyl-3(2h)-isothiazolinone

21. 5-chloro-2-methyl-1,2-thiazol-3(2h)-one

22. Chebi:53621

23. 2,3-dihydro-2-methyl-3-oxo-5-chloroisothiazole

24. Kathon Cg 5243

25. Ncgc00181041-01

26. Bioace

27. Kathon Ixe

28. 5-chloro-2-methyl-4-isothiazolin-3-one, Tech Grade, >14% In Water. Cmi/mi >2.0

29. Dsstox_cid_14286

30. Dsstox_rid_79138

31. Dsstox_gsid_34286

32. 5-chloro-2-methyl-4-isothiazolin-3-one 100 Microg/ml In Acetonitrile

33. N-methyl-5-chloroisothiazolone (5-chloro-2-methyl-4-isothiazolin-3-one)

34. 5-chloro-2-methyl-4-isothiazolin-3-one (active Ingredient >14%, Cmi/mi 2.5 - 4.0)

35. Cas-26172-55-4

36. A 33 (bactericide)

37. Unii-del7t5qrpn

38. Hs 818 (antiseptic)

39. Einecs 247-500-7

40. Brn 1210149

41. 5-chloro-2-methyl-4-isothiazolin-3-one D3 (methyl D3)

42. 5-chloro-2-methyl-4-isothiazolin-3-one (cmi)

43. 2-methyl-5-chloro-3-isothiazolone

44. 5-chloro-2-methyl-isothiazol-3-one

45. 2-methyl-5-chloroisothiazolin-3-one

46. 5-chloro-2-methyl-2h-isothiazolin-3-one

47. T 360

48. Schembl20686

49. Schembl111860

50. Chembl1738962

51. Dtxsid9034286

52. Hsdb 8270

53. Zinc2002061

54. Tox21_112689

55. Tox21_300199

56. Hs-818

57. Mfcd00792550

58. Akos006230760

59. Cs-w022348

60. Db14197

61. Gs-3223

62. Methylchloroisothiazolinone [ii]

63. Methylchloroisothiazolinone [mi]

64. Methylchloroisothiazolinone [inci]

65. Ncgc00181041-02

66. Ncgc00254127-01

67. 5-chloro-2-methyl-3-isothiazolone-[d3]

68. Am806586

69. Methylchloroisothiazolinone [vandf]

70. 5-chloro-2-methyl-isothiazol-3(2h)-one

71. Methylchloroisothiazolinone [mart.]

72. Db-007017

73. Methylchloroisothiazolinone [who-dd]

74. 5-chloro-2-methyl-3-isothiazolone (~90%)

75. Ft-0620267

76. 5-chlor-2-methyl-4-isothiazolin-3-one

77. H10371

78. Q204121

79. Sr-01000944864

80. 5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one

81. Sr-01000944864-1

82. W-107193

83. 5-chloro-2-methyl-4-isothiazolin-3-one (cmi/mi > 2.0)

84. 5-chloro-2-methyl-4-isothiazolin-3-one (>14% Solution In Water)

85. 5-chloro-2-methyl-4-isothiazolin-3-one 100 Microg/ml In Methanol

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₄H₄ClNOS
Molecular Weight	149.60 g/mol
XLogP3	0.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	148.9702126 g/mol
Monoisotopic Mass	148.9702126 g/mol
Topological Polar Surface Area	45.6 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	156
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 Drug and Medication Information

4.1 Drug Indication

Methylchloroisothiazolinone is approved for use within allergenic epicutaneous patch tests which are indicated for use as an aid in the diagnosis of allergic contact dermatitis (ACD) in persons 6 years of age and older.

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Anti-Infective Agents

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)

Disinfectants

Substances used on inanimate objects that destroy harmful microorganisms or inhibit their activity. Disinfectants are classed as complete, destroying SPORES as well as vegetative forms of microorganisms, or incomplete, destroying only vegetative forms of the organisms. They are distinguished from ANTISEPTICS, which are local anti-infective agents used on humans and other animals. (From Hawley's Condensed Chemical Dictionary, 11th ed) (See all compounds classified as Disinfectants.)

5.2 FDA Pharmacological Classification

5.2.1 Active Moiety

METHYLCHLOROISOTHIAZOLINONE

5.2.2 FDA UNII

DEL7T5QRPN

5.2.3 Pharmacological Classes

Chemical Structure [CS] - Allergens