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CHEMISTRY
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ANALYTICAL

1 BioAnalytical Methods

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1 BioAnalytical Methods

Synopsis

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Chemistry

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Also known as: 4812-40-2, Hydroxymetronidazole, Metronidazole-oh, Hydroxy metronidazole, 2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol, 2-hydroxymetronidazole

Molecular Formula

C₆H₉N₃O₄

Molecular Weight

187.15 g/mol

InChI Key

AEHPOYAOLCAMIU-UHFFFAOYSA-N

FDA UNII

7RUI9488IL

1 2D Structure

2-Hydroxymetronidazole

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol

2.1.2 InChI

InChI=1S/C6H9N3O4/c10-2-1-8-5(4-11)7-3-6(8)9(12)13/h3,10-11H,1-2,4H2

2.1.3 InChI Key

AEHPOYAOLCAMIU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

7RUI9488IL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(hydroxymethyl)-5-nitro-1h-imidazole-1-ethanol

2. 2-hydroxymethylmetronidazole

3. 2-hydroxymetronidazole

4. 20396 Rp

5. Rp 20396

6. Rp-20396

2.3.2 Depositor-Supplied Synonyms

1. 4812-40-2

2. Hydroxymetronidazole

3. Metronidazole-oh

4. Hydroxy Metronidazole

5. 2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol

6. 2-hydroxymetronidazole

7. 2-(hydroxymethyl)-5-nitro-1h-imidazole-1-ethanol

8. Metronidazole-hydroxy

9. 1h-imidazole-1-ethanol, 2-(hydroxymethyl)-5-nitro-

10. 7rui9488il

11. 1-(2-hydroxyethyl)-2-(hydroxymethyl)-5-nitroimidazole

12. Metronidazole-hydroxy 100 Microg/ml In Acetonitrile

13. 2-(2-(hydroxymethyl)-5-nitro-1h-imidazol-1-yl)ethanol

14. 2-[2-(hydroxymethyl)-5-nitro-1h-imidazol-1-yl]ethan-1-ol

15. 1-(2-hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole (hydroxymetronidazole)

16. Ccris 2148

17. Brn 0883934

18. Unii-7rui9488il

19. 2-hydroxymethylmetronidazole

20. Imidazole-1-ethanol, 2-hydroxymethyl-5-nitro-

21. Imidazole-1-ethanol, 2-(hydroxymethyl)-5-nitro-

22. 5-23-10-00558 (beilstein Handbook Reference)

23. Chembl3544702

24. Schembl10920908

25. Dtxsid20197426

26. Chebi:166538

27. Zinc5116976

28. Akos006283474

29. 20396 Rp

30. As-82869

31. Da-27682

32. Rp 20396

33. Rp-20396

34. Hy-136440

35. Cs-0129416

36. Ft-0669858

37. Ft-0669859

38. Metronidazole-hydroxy 100 Microg/ml In Methanol

39. Q5955628

40. 2-[2-(hydroxymethyl)-5-nitro-imidazol-1-yl]ethanol

41. Metronidazole-oh, Vetranal(tm), Analytical Standard

42. Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole, 1-(2-

43. 1-(.beta.-hydroxyethyl) 2-hydroxymethyl-5-nitroimidazole

44. Hydroxymetronidazole (1-(2-hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₆H₉N₃O₄
Molecular Weight	187.15 g/mol
XLogP3	-1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	187.05930578 g/mol
Monoisotopic Mass	187.05930578 g/mol
Topological Polar Surface Area	104 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	183
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