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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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1 FDF Dossiers, 1 Canada

1 FDF Dossiers
1 Canada

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 126-11-4, 2-(hydroxymethyl)-2-nitropropane-1,3-diol, 2-(hydroxymethyl)-2-nitro-1,3-propanediol, Cimcool wafers, Trimethylolnitromethane, Tris nitro

Molecular Formula

C₄H₉NO₅

Molecular Weight

151.12 g/mol

InChI Key

OLQJQHSAWMFDJE-UHFFFAOYSA-N

FDA UNII

3E794G4ZRB

1 2D Structure

Tris(Hydroxymethyl)Nitromethane

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(hydroxymethyl)-2-nitropropane-1,3-diol

2.1.2 InChI

InChI=1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2

2.1.3 InChI Key

OLQJQHSAWMFDJE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(C(CO)(CO)[N+](=O)[O-])O

2.2 Other Identifiers

2.2.1 UNII

3E794G4ZRB

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(hydroxymethyl)-2-nitro-1,3-propanediol

2. Tris Nitro

2.3.2 Depositor-Supplied Synonyms

1. 126-11-4

2. 2-(hydroxymethyl)-2-nitropropane-1,3-diol

3. 2-(hydroxymethyl)-2-nitro-1,3-propanediol

4. Cimcool Wafers

5. Trimethylolnitromethane

6. Tris Nitro

7. Isobutylglycerol, Nitro-

8. Nitroisobutylglycerol

9. Trihydroxymethylnitromethane

10. 1,3-propanediol, 2-(hydroxymethyl)-2-nitro-

11. Methane, Trimethylolnitro-

12. Nitrotris(hydroxymethyl)methane

13. 2-(hydroxymethyl)-2-nitropropanediol

14. 2-nitro-2-(hydroxymethyl)-1,3-propanediol

15. 1,1,1-tris(hydroxymethyl)nitromethane

16. 2-hydroxymethyl-2-nitro-1,3-propanediol

17. Nsc 17675

18. Mfcd00007395

19. Tris-hydroxymethylnitromethane

20. 3e794g4zrb

21. Nsc-17675

22. Dsstox_cid_7034

23. Wln: Wnx1q1q1q

24. Nitromethylidynetrimethanol

25. Dsstox_rid_78284

26. Dsstox_gsid_27034

27. Caswell No. 495

28. 1, 2-(hydroxymethyl)-2-nitro-

29. 1,1-tris(hydroxymethyl)nitromethane

30. Cas-126-11-4

31. 2-hydroxymethyl-2-nitropropane-1,3-diol

32. Hsdb 6810

33. Einecs 204-769-5

34. Epa Pesticide Chemical Code 083902

35. Unii-3e794g4zrb

36. Ai3-02259

37. Tris(hydroxymrthyl) Nitromemethane

38. Nitrotrimethylolmethane

39. 2-(hydroxymethyl)-2 Nitro-1,3-propanediol

40. Trishydroxymethylnitromethane

41. Nitromethylidynetri(methanol)

42. Schembl22312

43. Tris Hydroxymethyl Nitromethane

44. 1,3-propanediol, 2-(hydroxymethyl)-2-nitro

45. Tris(hydroxymethyl) Nitromethane

46. Chembl1895497

47. Dtxsid8027034

48. Nsc2344

49. Nsc-2344

50. Nsc17675

51. Zinc1640851

52. Tox21_200441

53. Tox21_300295

54. Ac7921

55. Tris(hydroxymethyl)nitromethane, 98%

56. 2-hydroxymethyl-2-nitro-1,3-propanediol(tris(hydroxymethyl)nitromethane)

57. Akos000278326

58. S.s.t Sump Saver Tablets (salt/mix)

59. Cs-w018127

60. Ncgc00164036-01

61. Ncgc00164036-02

62. Ncgc00164036-03

63. Ncgc00254029-01

64. Ncgc00257995-01

65. As-17516

66. Sy062183

67. Db-041809

68. Tris(hydroxymethyl)nitromethane [mi]

69. Ft-0608817

70. H0271

71. Tris-hydroxymethylnitromethane [inci]

72. 2-(hydroxymethyl)-2-nitro- 1,3-propanediol

73. En300-17934

74. A805508

75. J-005330

76. J-525136

77. Q10866600

78. Z57124105

79. 2-hydroxymethyl-2-nitro-1,3-propanediol [hsdb]

80. F0001-0384

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₄H₉NO₅
Molecular Weight	151.12 g/mol
XLogP3	-2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	151.04807239 g/mol
Monoisotopic Mass	151.04807239 g/mol
Topological Polar Surface Area	107 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	107
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