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Chemistry

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Also known as: 37693-01-9, Octofene, Clofoctol [inn], Alpha-(2,4-dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol, 2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol, Nsc-758389

Molecular Formula

C₂₁H₂₆Cl₂O

Molecular Weight

365.3 g/mol

InChI Key

HQVZOORKDNCGCK-UHFFFAOYSA-N

FDA UNII

704083NI0R

Clofoctol is a bacteriostatic antibiotic with activity against Gram-positive bacteria. Clofoctol is used in the treatment of upper and lower respiratory tract infections.

1 2D Structure

Clofoctol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

2.1.2 InChI

InChI=1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3

2.1.3 InChI Key

HQVZOORKDNCGCK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

704083NI0R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Alpha-(2,4-dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol

2. Octofene

3. Phenol, 2-((2,4-dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)-

2.3.2 Depositor-Supplied Synonyms

1. 37693-01-9

2. Octofene

3. Clofoctol [inn]

4. Alpha-(2,4-dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol

5. 2-[(2,4-dichlorophenyl)methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol

6. Nsc-758389

7. 2-((2,4-dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)phenol

8. Clofoctol (inn)

9. Phenol, 2-((2,4-dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)-

10. 704083ni0r

11. Ncgc00095016-01

12. Clofoctolum

13. 2-(2,4-dichlorobenzyl)-4-(1,1,3,3-tetramethylbutyl)phenol

14. Dsstox_cid_25889

15. Dsstox_rid_81203

16. Dsstox_gsid_45889

17. 2-[2,4-dichlorobenzyl]-4-[1,1,3,3-tetramethylbutyl]phenol

18. .alpha.-(2,4-dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol

19. Clofoctolum [inn-latin]

20. Einecs 253-632-6

21. Cas-37693-01-9

22. Brn 2478182

23. Gramplus

24. Phenol, 2-[(2,4-dichlorophenyl)methyl]-4-(1,1,3,3-tetramethylbutyl)-

25. Unii-704083ni0r

26. Octofene (tn)

27. Spectrum_001533

28. Clofoctol [mi]

29. Spectrum2_001533

30. Spectrum3_001565

31. Spectrum4_000161

32. Spectrum5_001082

33. Clofoctol [mart.]

34. Clofoctol [who-dd]

35. Bspbio_003070

36. Kbiogr_000641

37. Kbioss_002013

38. Mls002207309

39. Clofoctol, Analytical Standard

40. Divk1c_000426

41. Schembl147809

42. Spectrum1503206

43. Spbio_001346

44. Chembl1476605

45. Dtxsid5045889

46. Hms501f08

47. Kbio1_000426

48. Kbio2_002013

49. Kbio2_004581

50. Kbio2_007149

51. Kbio3_002570

52. Chebi:108581

53. Ninds_000426

54. Glxc-25630

55. Hms1922i09

56. Pharmakon1600-01503206

57. 2-(2,4-dichlorobenzyl)-4-(2,4,4-trimethylpentan-2-yl)phenol

58. Hy-b1150

59. Zinc2149829

60. Tox21_111389

61. Ccg-39311

62. Nsc758389

63. Akos024374914

64. Tox21_111389_1

65. Cs-4755

66. Db13237

67. Nsc 758389

68. Idi1_000426

69. Ncgc00095016-02

70. Ncgc00095016-03

71. Ncgc00095016-05

72. Smr001306814

73. Sbi-0051786.p002

74. Ft-0704662

75. Sw220062-1

76. D07244

77. Ab00052326_04

78. Ab00052326_05

79. Sr-01000872766

80. Q3680895

81. Sr-01000872766-1

82. Brd-k02900412-001-04-8

83. Brd-k02900412-001-05-5

84. Brd-k02900412-001-07-1

85. 2-(2,4-dichlorobenzyl)-4-(1,1,3,3-tetramethylbutyl)phenol #

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₆Cl₂O
Molecular Weight	365.3 g/mol
XLogP3	8.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	364.1360708 g/mol
Monoisotopic Mass	364.1360708 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	401
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