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DSSTox_CID_28954

Synopsis, Chemistry

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DSSTox_CID_28954
Chemistry
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1. Also known as: 104-29-0, 3-(4-chlorophenoxy)-1,2-propanediol, 3-(4-chlorophenoxy)propane-1,2-diol, Chlorophenesin, Adermykon, Gecophen

Molecular Formula

C₉H₁₁ClO₃

Molecular Weight

202.63 g/mol

InChI Key

MXOAEAUPQDYUQM-UHFFFAOYSA-N

FDA UNII

I670DAL4SZ

A centrally acting muscle relaxant. Its mode of action is unknown. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1203)

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(4-chlorophenoxy)propane-1,2-diol

2.1.2 InChI

InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

2.1.3 InChI Key

MXOAEAUPQDYUQM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1OCC(CO)O)Cl

2.2 Other Identifiers

2.2.1 UNII

I670DAL4SZ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 104-29-0

2. 3-(4-chlorophenoxy)-1,2-propanediol

3. 3-(4-chlorophenoxy)propane-1,2-diol

4. Chlorophenesin

5. Adermykon

6. Gecophen

7. Demykon

8. Mycil

9. Chlorphenesinum

10. P-chlorophenyl Glyceryl Ether

11. Chlorphenesine

12. Clorfenesina

13. 1,2-propanediol, 3-(4-chlorophenoxy)-

14. 3-(p-chlorophenoxy)-1,2-propanediol

15. Clorfenesina [inn-spanish]

16. Chlorphenesine [inn-french]

17. Chlorphenesinum [inn-latin]

18. Glycerol Alpha-p-chlorophenyl Ether

19. P-chlorophenyl-alpha-glyceryl Ether

20. 3-(p-chlorophenoxy)propane-1,2-diol

21. Nsc 6401

22. 1,2-propanediol, 3-(p-chlorophenoxy)-

23. I670dal4sz

24. Chebi:3642

25. 2-chlorphenesin

26. Nsc-6401

27. Mfcd00021990

28. Glycerol .alpha.-p-chlorophenyl Ether

29. P-chlorophenyl-.alpha.-glyceryl Ether

30. Ncgc00160584-01

31. 1,2-propanediol, 3-(4-chlorophenoxy)- (9ci)

32. Gechophen

33. P-chlorophenyl

34. Chlorphenesin [inn:ban]

35. 3-(4-chlorophenoxy)propane-1,2-diol;3-(4-chlorophenoxy)propane-1,2-diol

36. Alpha-glyceryl Ether

37. Einecs 203-192-6

38. Unii-i670dal4sz

39. Brn 2210845

40. Ai3-24623

41. (+/-)-chlorphenesin

42. Maybridge1_000170

43. Chlorphenesin [mi]

44. Wln: Q1yq1or Dg

45. Chlorphenesin [inn]

46. Mixcom1_000324

47. 1, 3-(p-chlorophenoxy)-

48. Chlorphenesin [inci]

49. Dsstox_cid_28954

50. Dsstox_rid_83219

51. Dsstox_gsid_49028

52. Oprea1_755443

53. Schembl93836

54. Chlorphenesin [vandf]

55. 1, 3-(4-chlorophenoxy)-

56. 4-06-00-00831 (beilstein Handbook Reference)

57. Chlorphenesin [mart.]

58. Chlorphenesin [who-dd]

59. Chembl388751

60. Dtxsid0049028

61. Nsc6401

62. Hms3604n15

63. 3-p-chlorophenoxy-1,2-propanediol

64. Albb-025796

65. Hy-a0133

66. Tox21_113554

67. 4-amino-4-chlorobenzophenone

68. Ac-266

69. S6442

70. 1-(p-chlorophenoxy)-2,3-propanediol

71. Akos005203039

72. Db00856

73. Hs-0080

74. 3-(p-chlorophenoxy)-propane-1,2 Diol

75. Chlorphenesin 100 Microg/ml In Methanol

76. Bp-20218

77. Cas-104-29-0

78. Sy058281

79. C3659

80. Chlorphenesin 100 Microg/ml In Acetonitrile

81. Cs-0017448

82. Ft-0623711

83. C07928

84. D71194

85. Sr-01000944964

86. J-001139

87. Q5103226

88. Sr-01000944964-1

89. Z1348239594

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₁ClO₃
Molecular Weight	202.63 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	202.0396719 g/mol
Monoisotopic Mass	202.0396719 g/mol
Topological Polar Surface Area	49.7 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	135
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Drug and Medication Information

4.1 Drug Indication

Used, along with rest and physical therapy, to treat injuries and other painful muscular conditions. Investigated for use in trigeminal neuralgia (tic douloureux), a neuropathic disorder characterized by severe facial pain. Was investigated as a modulator of histamine release.

5 Pharmacology and Biochemistry

5.1 Pharmacology

Chlorphenesin is a muscle relaxant. It blocks nerve impulses (or pain sensations) that are sent to the brain.

5.2 MeSH Pharmacological Classification

Muscle Relaxants, Central

A heterogeneous group of drugs used to produce muscle relaxation, excepting the neuromuscular blocking agents. They have their primary clinical and therapeutic uses in the treatment of muscle spasm and immobility associated with strains, sprains, and injuries of the back and, to a lesser degree, injuries to the neck. They have been used also for the treatment of a variety of clinical conditions that have in common only the presence of skeletal muscle hyperactivity, for example, the muscle spasms that can occur in MULTIPLE SCLEROSIS. (From Smith and Reynard, Textbook of Pharmacology, 1991, p358) (See all compounds classified as Muscle Relaxants, Central.)

5.3 ATC Code

D - Dermatologicals

D01 - Antifungals for dermatological use

D01A - Antifungals for topical use

D01AE - Other antifungals for topical use

D01AE07 - Chlorphenesin

5.4 Absorption, Distribution and Excretion

Absorption

Rapid and complete.

5.5 Metabolism/Metabolites

Hepatic. 85% of a dose excreted within 24 hours as the glucuronide metabolite.

5.6 Biological Half-Life

2.3-5 hours

5.7 Mechanism of Action

The mechanism of action of chlorphenesin is not well defined, and its effects are measured mainly by subjective responses. It is known that chlorphenesin acts in the central nervous system (CNS) rather than directly on skeletal muscle.

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