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Overview

Client Email Product
108-68-9
PharmaCompass
108-68-9
Also known as: 108-68-9, 3,5-xylenol, Sym-m-xylenol, Phenol, 3,5-dimethyl-, 1,3,5-xylenol, 3,5-dmp
Molecular Formula
C8H10O
Molecular Weight
122.16  g/mol
InChI Key
TUAMRELNJMMDMT-UHFFFAOYSA-N
FDA UNII
ONA760G0WA

1 2D Structure

108-68-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3,5-dimethylphenol
2.1.2 InChI
InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
2.1.3 InChI Key
TUAMRELNJMMDMT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC(=CC(=C1)O)C
2.2 Other Identifiers
2.2.1 UNII
ONA760G0WA
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 3,5-xylenol

2. Xylenol

2.3.2 Depositor-Supplied Synonyms

1. 108-68-9

2. 3,5-xylenol

3. Sym-m-xylenol

4. Phenol, 3,5-dimethyl-

5. 1,3,5-xylenol

6. 3,5-dmp

7. 1-hydroxy-3,5-dimethylbenzene

8. 3,5-dimethyl Phenol

9. 5-hydroxy-m-xylene

10. Xylenol 200

11. Unii-ona760g0wa

12. Nsc 9268

13. Ccris 724

14. 3,5-dimethyl-phenol

15. Hsdb 5385

16. Benzene, 1,3-dimethyl-5-hydroxy-

17. Einecs 203-606-5

18. Ona760g0wa

19. Ai3-01553

20. Dimethylphenol(3,5-)

21. 1,5-dimethyl-3-hyperoxybenzene

22. Chebi:38572

23. Tuamrelnjmmdmt-uhfffaoysa-n

24. Mfcd00002307

25. 5-hydroxy-1,3-dimethylbenzene

26. Dsstox_cid_5148

27. Dsstox_rid_77687

28. Dsstox_gsid_25148

29. Cas-108-68-9

30. Sym.-m-xylenol

31. 3.5-dimethylphenol

32. 3, 5-dimethylphenol

33. 3,5-xylen-1-ol

34. Ac1q2qns

35. Acmc-1at6x

36. Ec 203-606-5

37. Ac1l1px6

38. Ac1q2j7q

39. Schembl28714

40. 3,5-dimethylphenol, 98%

41. Ksc493i1n

42. Wln: Qr C1 E1

43. 1,3-dimethyl-5-hydroxybenzene

44. 1,5-dimethyl-3-hydroxybenzene

45. Chembl191740

46. Xylenol (3,5-)

47. Jsp000730

48. 3,5-dimethylphenol, >=99%

49. Dtxsid1025148

50. Ctk3j3416

51. Ks-00000uel

52. Nsc9268

53. Attercop-chm At108431

54. Labotest-bb Ltbb002377

55. Nsc-9268

56. Zinc1699887

57. Tox21_202181

58. Tox21_303372

59. 5-hydroxy-m-xylene; Sym.-m-xylenol

60. Anw-15969

61. Ls-466

62. Rw1897

63. Sbb060659

64. Stl194292

65. Akos000119350

66. Ac-7353

67. An-9100

68. As00190

69. Mcule-3110935696

70. Ne10168

71. Rp19472

72. Rtr-001983

73. Tra0062554

74. 3,5-dimethylphenol, Analytical Standard

75. Ncgc00091574-01

76. Ncgc00091574-02

77. Ncgc00257396-01

78. Ncgc00259730-01

79. Aj-30416

80. As-13592

81. Bc227805

82. Cj-06652

83. Cj-28638

84. I833

85. Sc-16109

86. Ab1002439

87. Db-030898

88. St2417312

89. Tr-001983

90. D0778

91. D1829

92. Ft-0614698

93. St50409867

94. 3,5-dimethylphenol 100 Microg/ml In Methanol

95. 69302-ep2272817a1

96. 69302-ep2284166a1

97. 69302-ep2308861a1

98. I14-0237

99. Q-200352

100. 3,5-dimethylphenol, Pestanal(r), Analytical Standard

101. F0001-0176

102. Z955123752

103. Unii-i4c43y9c7v Component Tuamrelnjmmdmt-uhfffaoysa-n

104. Inchi=1/c8h10o/c1-6-3-7(2)5-8(9)4-6/h3-5,9h,1-2h

105. Erh

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 122.16 g/mol
Molecular Formula C8H10O
XLogP32.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass122.073165 g/mol
Monoisotopic Mass122.073165 g/mol
Topological Polar Surface Area20.2
Heavy Atom Count9
Formal Charge0
Complexity80.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Pharmacology and Biochemistry
4.1 Absorption, Distribution and Excretion

Associations between o-cresol, p-cresol, m-cresol, 2,4-xylenol, 2,5-xylenol, 3,4-xylenol, and 3,5-xylenol exposure levels and urinary phenol excretion were examined in the coke facility industry. The subjects consisted of 76 exposed workers employed in the tar distillation process and 34 controls. ... Urinary metabolite levels were corrected for specific gravity and creatinine. The time weighted average exposure concentrations in the breathing zones of the tar distillation workers were ... 0.02 to 0.04 mg/cu m for xylenols. ... The urinary xylenol levels of exposed workers ranged from 0.12 to 0.97 mg/l with specific gravity correction. In control urine samples, the specific gravity corrected xylenol concentrations ranged from 25 x 10(-3) to 43 x 10(-3) mg/l. Significant correlations were observed between the ambient levels and urinary concentrations of phenol, o-cresol, and the xylenols, with coefficients ranging from 0.45 to 0.82. The author concludes that the biological monitoring of urinary xylenols may be used as a means of measuring xylenol exposure in coke facility workers.

PMID:9352337 Bieniek G; International Archives of Occupational and Environmental Health 70 (5): 334-40 (1997)


4.2 Metabolism/Metabolites

3,5-DIMETHYLPHENOL (SYM-M-XYLENOL) YIELDS 3,5-DIMETHYLCATECHOL IN RABBITS. /FROM TABLE/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. D-93


3,5-DIMETHYLPHENOL (SYM-M-XYLENOL) YIELDS 3,5-DIMETHYL PHENYL-BETA-DELTA-GLUCURONIDE, 3,5-DIMETHYLPHENYL SULFATE, & 2,6-DIMETHYLQUINOL IN RABBIT. /FROM TABLE/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. D-93


3,5-DIMETHYLPHENOL (SYM-M-XYLENOL) YIELDS 3-HYDROXY-5-METHYLBENZOIC ACID IN PSEUDOMONAS. /FROM TABLE/

Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. D-93


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