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Chemistry

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Also known as: Nitroxynil, 1689-89-0, 4-hydroxy-3-iodo-5-nitrobenzonitrile, Dovenix, Benzonitrile, 4-hydroxy-3-iodo-5-nitro-, Nitroxinil [inn]

Molecular Formula

C₇H₃IN₂O₃

Molecular Weight

290.01 g/mol

InChI Key

SGKGVABHDAQAJO-UHFFFAOYSA-N

FDA UNII

9L0EXQ7125

Proposed anthelmintic for fasciola and liver fluke infestations.

1 2D Structure

Nitroxinil

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-hydroxy-3-iodo-5-nitrobenzonitrile

2.1.2 InChI

InChI=1S/C7H3IN2O3/c8-5-1-4(3-9)2-6(7(5)11)10(12)13/h1-2,11H

2.1.3 InChI Key

SGKGVABHDAQAJO-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1[N+](=O)[O-])O)I)C#N

2.2 Other Identifiers

2.2.1 UNII

9L0EXQ7125

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Nitroxynil

2.3.2 Depositor-Supplied Synonyms

1. Nitroxynil

2. 1689-89-0

3. 4-hydroxy-3-iodo-5-nitrobenzonitrile

4. Dovenix

5. Benzonitrile, 4-hydroxy-3-iodo-5-nitro-

6. Nitroxinil [inn]

7. Deldrax

8. 4-hydroxy-3-iodo-5-nitro-benzonitrile

9. Mfcd00070776

10. 9l0exq7125

11. Nitroxinil (inn)

12. Nitroxinyl

13. Nitroxinilo

14. Nitroxinilum

15. 4-cyano-2-iodo-6-nitrophenol

16. Nitroxinilum [inn-latin]

17. Nitroxinilo [inn-spanish]

18. Ccris 5743

19. Nitroxinil [inn:ban]

20. Einecs 216-884-8

21. Brn 2213717

22. Unii-9l0exq7125

23. Deldrax (tn)

24. Nitroxynil [mi]

25. Nitroxinil [mart.]

26. Trodax [veterynary] (tn)

27. Mls006011503

28. Schembl166956

29. Zinc1823

30. Chembl2104730

31. Dtxsid9075117

32. Albb-028654

33. Bcp13892

34. Akos000276265

35. Ac-9329

36. Hy-w049875

37. Ks-1307

38. Smr000797772

39. Sy110145

40. Bb 0241976

41. Cs-0102838

42. Ft-0633772

43. En300-55806

44. D08278

45. Nitroxinil, Vetranal(tm), Analytical Standard

46. 689n890

47. A811045

48. Sr-01000944912

49. Q-201481

50. Q2680251

51. Sr-01000944912-1

52. Brd-k23850772-001-01-0

53. Z1250208635

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₃IN₂O₃
Molecular Weight	290.01 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	289.91884 g/mol
Monoisotopic Mass	289.91884 g/mol
Topological Polar Surface Area	89.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	256
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

Antiplatyhelmintic Agents

Agents used to treat cestode, trematode, or other flatworm infestations in man or animals. (See all compounds classified as Antiplatyhelmintic Agents.)

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