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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 10331-57-4, Menichlopholan, Bayer 9015, 5,5'-dichloro-3,3'-dinitro-[1,1'-biphenyl]-2,2'-diol, Bay 9015, 4-chloro-2-(5-chloro-2-hydroxy-3-nitrophenyl)-6-nitrophenol

Molecular Formula

C₁₂H₆Cl₂N₂O₆

Molecular Weight

345.09 g/mol

InChI Key

XULACPAEUUWKFX-UHFFFAOYSA-N

FDA UNII

82KFT81F6W

Proposed fasciolacide. Synonyms: Dertil; Bilevon; Bay 9015.

1 2D Structure

Niclofolan

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-2-(5-chloro-2-hydroxy-3-nitrophenyl)-6-nitrophenol

2.1.2 InChI

InChI=1S/C12H6Cl2N2O6/c13-5-1-7(11(17)9(3-5)15(19)20)8-2-6(14)4-10(12(8)18)16(21)22/h1-4,17-18H

2.1.3 InChI Key

XULACPAEUUWKFX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=C(C=C(C(=C1C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O)O)[N+](=O)[O-])Cl

2.2 Other Identifiers

2.2.1 UNII

82KFT81F6W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bayer 3625

2. Bayer 9015

3. Bilevon M

4. Bilevon R

5. Dertil

6. Distolon

7. Distolone

8. Menichlopholan

9. Niclofan

2.3.2 Depositor-Supplied Synonyms

1. 10331-57-4

2. Menichlopholan

3. Bayer 9015

4. 5,5'-dichloro-3,3'-dinitro-[1,1'-biphenyl]-2,2'-diol

5. Bay 9015

6. 4-chloro-2-(5-chloro-2-hydroxy-3-nitrophenyl)-6-nitrophenol

7. 82kft81f6w

8. Bayer-9015

9. 4,4'-dichloro-6,6'-dinitro-o,o-biphenol

10. Me-3625;bay9015

11. Bilevon M

12. 5,5'-dichloro-3,3'-dinitrobiphenyl-2,2'-diol

13. Niclofolano

14. Niclofolanum

15. Niclofolan [inn:ban]

16. Niclofolanum [inn-latin]

17. Niclofolano [inn-spanish]

18. Einecs 233-720-0

19. Me 3625

20. Brn 2019644

21. Unii-82kft81f6w

22. 3,3'-dichloro-5,5'-dinitro-o,o'-biphenol

23. 4,4'-dichloro-6,6'-dinitro-o,o'-biphenol

24. O,o'-biphenol, 3,3'-dichloro-5,5'-dinitro-

25. 5,5'-dichloro-2,2'-dihydroxy-3,3'-dinitrobiphenyl

26. 3,3'-dichloro-5,5'-dinitro-o,o'-biphenol [french]

27. 5,5'-dichloro-3,3'-dinitro(1,1'-biphenyl)-2,2'-diol

28. Niclofolan [mi]

29. Niclofolan [inn]

30. (1,1'-biphenyl)-2,2'-diol, 5,5'-dichloro-3,3'-dinitro-

31. Niclofolan [mart.]

32. Schembl1498232

33. Chembl2107116

34. Dtxsid5023249

35. Chebi:135460

36. Bcp13963

37. Zinc2023647

38. Mfcd00867407

39. Akos016014052

40. Bs-42385

41. Db-040438

42. Ft-0630380

43. 5,5'-dichloro-3,3'-dinitro-2,2'-biphenyldiol

44. Q27269339

45. 4-chloro-2-(5-chloro-2-hydroxy-3-nitro-phenyl)-6-nitro-phenol

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₆Cl₂N₂O₆
Molecular Weight	345.09 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	343.9602913 g/mol
Monoisotopic Mass	343.9602913 g/mol
Topological Polar Surface Area	132 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	402
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