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MolPort-001-779-659

MolPort-001-779-659

Synopsis, Chemistry

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Also known as: 17311-31-8, Dioxydine, 2,3-bis(hydroxymethyl)-1-oxoquinoxalin-1-ium-4(1h)-olate, 2,3-quinoxalinedimethanol, 1,4-dioxide, [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol, (3-hydroxymethyl-1,4-dioxy-quinoxalin-2-yl)-methanol

Molecular Formula

C₁₀H₁₀N₂O₄

Molecular Weight

222.20 g/mol

InChI Key

DOIGHQCAQBRSKI-UHFFFAOYSA-N

FDA UNII

16BOP9XE0F

1 2D Structure

MolPort-001-779-659

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol

2.1.2 InChI

InChI=1S/C10H10N2O4/c13-5-9-10(6-14)12(16)8-4-2-1-3-7(8)11(9)15/h1-4,13-14H,5-6H2

2.1.3 InChI Key

DOIGHQCAQBRSKI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)N(C(=C([N+]2=O)CO)CO)[O-]

2.2 Other Identifiers

2.2.1 UNII

16BOP9XE0F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2,3-di(hydroxymethyl)quinoxaline Di-n-oxide

2. 2,3-quinoxalinedimethanol, 1,4-dioxide

3. 2,3-quinoxalinedimethanol-1,4-dioxide

4. Chinoxalindimethanol Dioxide

5. Dioxydine

6. Sulfonium, Trimethyl-, 2,3-bis(hydroxymethyl)quinoxaline-1,4-di-n-oxide

2.3.2 Depositor-Supplied Synonyms

1. 17311-31-8

2. Dioxydine

3. 2,3-bis(hydroxymethyl)-1-oxoquinoxalin-1-ium-4(1h)-olate

4. 2,3-quinoxalinedimethanol, 1,4-dioxide

5. [3-(hydroxymethyl)-1-oxido-4-oxoquinoxalin-4-ium-2-yl]methanol

6. (3-hydroxymethyl-1,4-dioxy-quinoxalin-2-yl)-methanol

7. (1,4-dioxidoquinoxaline-2,3-diyl)dimethanol

8. 2,3-quinoxalinedimethanol 1,4-dioxide

9. Dioxydinum

10. Metrosept

11. Chemdiv3_000060

12. 16bop9xe0f

13. Oprea1_028820

14. Cbdive_002950

15. Schembl11144192

16. Dtxsid00169525

17. Chinoxalindimethanol Dioxide

18. Hms1473c16

19. Albb-028963

20. Zinc2018052

21. Bbl027205

22. Mfcd00225753

23. Stk366604

24. Stl069540

25. Akos000541267

26. Akos005111023

27. Sdccgmls-0064536.p001

28. Idi1_019378

29. Vs-08499

30. Chinoxalindimethanol Dioxide [who-dd]

31. Ft-0682662

32. A811489

33. Ag-690/11354175

34. Sr-01000390051

35. 2,3-di(hydroxymethyl)quinoxaline Di-n-oxide

36. Q4138123

37. Sr-01000390051-1

38. Brd-k62858371-001-01-0

39. [3-(hydroxymethyl)-1,4-dioxido-2-quinoxalinyl]methanol

40. 2,3-di(hydroxymethyl)quinoxaline 1,4-di-n-oxide

41. [3-(hydroxymethyl)-1,4-dioxido-quinoxaline-1,4-diium-2-yl]methanol

42. 2,3-bis(hydroxymethyl)quinoxaline-1,4-diium-1,4-bis(olate)

43. 2,3-bis-hydroxymethyl-2,3-dihydro-quinoxaline-1,4-dioxide

44. 2,3-bis(hydroxymethyl)-1-oxo-1,4-dihydro-1??-quinoxalin-1-ylium-4-olate

45. Sulfonium, Trimethyl-, 2,3-bis(hydroxymethyl)quinoxaline-1,4-di-n-oxide

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₀N₂O₄
Molecular Weight	222.20 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	222.06405680 g/mol
Monoisotopic Mass	222.06405680 g/mol
Topological Polar Surface Area	86.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	299
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

Anti-Infective Agents

Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection. (See all compounds classified as Anti-Infective Agents.)

Mutagens

Chemical agents that increase the rate of genetic mutation by interfering with the function of nucleic acids. A clastogen is a specific mutagen that causes breaks in chromosomes. (See all compounds classified as Mutagens.)