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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 621-23-8, Phloroglucinol trimethyl ether, Sym-trimethoxybenzene, Benzene, 1,3,5-trimethoxy-, 1,3,5-trimethyoxybenzene, Mfcd00008385

Molecular Formula

C₉H₁₂O₃

Molecular Weight

168.19 g/mol

InChI Key

LKUDPHPHKOZXCD-UHFFFAOYSA-N

FDA UNII

00VJI3VG3D

1,3,5-trimethoxybenzene is a natural product found in Zieria chevalieri, Virola surinamensis, and other organisms with data available.

1 2D Structure

1,3,5-Trimethoxybenzene

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,3,5-trimethoxybenzene

2.1.2 InChI

InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3

2.1.3 InChI Key

LKUDPHPHKOZXCD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=CC(=CC(=C1)OC)OC

2.2 Other Identifiers

2.2.1 UNII

00VJI3VG3D

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Trimethylphloroglucinol

2.3.2 Depositor-Supplied Synonyms

1. 621-23-8

2. Phloroglucinol Trimethyl Ether

3. Sym-trimethoxybenzene

4. Benzene, 1,3,5-trimethoxy-

5. 1,3,5-trimethyoxybenzene

6. Mfcd00008385

7. 00vji3vg3d

8. Chebi:31038

9. Nsc-90060

10. Ncgc00095239-01

11. Dsstox_cid_25963

12. Dsstox_rid_81259

13. Dsstox_gsid_45963

14. 1,3,5-trimethoxybenzene (jan)

15. O,o,o-1,3,5-trimethylresorcinol

16. 1,3,5-trimethoxybenzene [jan]

17. Cas-621-23-8

18. Einecs 210-673-4

19. Nsc 90060

20. Unii-00vji3vg3d

21. 1,3,5-trimethoxy Benzene

22. Brn 1307993

23. 1,5-trimethoxybenzene

24. Spectrum_001404

25. 1,5-trimethyoxybenzene

26. 1,3,5-trimethoxybenzol

27. Spectrum2_000426

28. Spectrum3_001030

29. Spectrum4_001163

30. Spectrum5_001766

31. 1,3,5 -trimethoxybenzene

32. 1,3,5-trimethoxy-benzene

33. 2,4,6-trimethoxy-benzene

34. Nciopen2_001419

35. Schembl28493

36. Bspbio_002819

37. Kbiogr_001765

38. Kbioss_001884

39. Spectrum231043

40. 4-06-00-07362 (beilstein Handbook Reference)

41. Mls002207155

42. Spbio_000412

43. Chembl1605492

44. Dtxsid0045963

45. Kbio2_001884

46. Kbio2_004452

47. Kbio2_007020

48. Kbio3_002039

49. Hms1763e15

50. Hms1923e11

51. Zinc388241

52. Act04949

53. Hy-y0678

54. Nsc90060

55. Tox21_111489

56. Ccg-39953

57. S6294

58. Akos000120577

59. Tox21_111489_1

60. Am10837

61. Cs-w009141

62. Trimethylphloroglucinol [who-dd]

63. Ncgc00095239-02

64. Ncgc00095239-03

65. Ncgc00095239-05

66. As-10870

67. Smr001306732

68. Sy018307

69. Ft-0606514

70. P0250

71. Phloroglucinol Trimethyl Ether [inci]

72. D01792

73. D70893

74. A833592

75. 1,3,5-trimethoxybenzene, Reagentplus(r), >=99%

76. Q-200071

77. Brd-k81884069-001-02-8

78. Brd-k81884069-001-03-6

79. Q27114090

80. 1,3,5-trimethoxybenzene, Vetec(tm) Reagent Grade, 98%

81. 1,3,5-trimethoxybenzene, Standard For Quantitative Nmr, Tracecert(r)

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂O₃
Molecular Weight	168.19 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	168.078644241 g/mol
Monoisotopic Mass	168.078644241 g/mol
Topological Polar Surface Area	27.7 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	91.2
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 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Parasympatholytics

Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS. (See all compounds classified as Parasympatholytics.)

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