DSSTox_CID_31557

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Also known as: Albendazole sulfoxide, Ricobendazole, 54029-12-8, Albendazole s-oxide, Rycobendazole, Albendazole-sulfoxide

Molecular Formula

C₁₂H₁₅N₃O₃S

Molecular Weight

281.33 g/mol

InChI Key

VXTGHWHFYNYFFV-UHFFFAOYSA-N

FDA UNII

J39B52TV34

albendazole oxide is a natural product found in Penicillium crustosum and Penicillium solitum with data available.

1 2D Structure

DSSTox_CID_31557

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N-(6-propylsulfinyl-1H-benzimidazol-2-yl)carbamate

2.1.2 InChI

InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

2.1.3 InChI Key

VXTGHWHFYNYFFV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC

2.2 Other Identifiers

2.2.1 UNII

J39B52TV34

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Albendazole Sulfoxide

2. Albendazole Sulfoxide, Monohydrochloride

3. Ricobendazole

2.3.2 Depositor-Supplied Synonyms

1. Albendazole Sulfoxide

2. Ricobendazole

3. 54029-12-8

4. Albendazole S-oxide

5. Rycobendazole

6. Albendazole-sulfoxide

7. (+-)-albendazole Sulfoxide

8. Rycoben

9. Rs 8852

10. Methyl N-(6-propylsulfinyl-1h-benzimidazol-2-yl)carbamate

11. Methyl 5-(propylsulfinyl)-2-benzimidazolecarbamate

12. (+/-)-albendazole Sulfoxide

13. Ricobendazole; Albendazole Oxide

14. Chebi:16959

15. J39b52tv34

16. Carbamic Acid, (5-propylsulfinyl)-1h-benzimidazol-2-yl)-, Methyl Ester

17. Rs-8852

18. Albendazole Oxide (inn)

19. Carbamic Acid, [5-(propylsulfinyl)-1h-benzimidazol-2-yl]-, Methyl Ester

20. 122063-20-1

21. Albendazole-sulfoxide 100 Microg/ml In Acetonitrile

22. Albendazole Oxide [inn]

23. Methyl [5-propylsulphinyl)-1h-benzimidazol-2-yl]carbamate

24. Methyl N-(5-propylsulfinyl-1h-benzimidazol-2-yl)carbamate

25. Methyl 5-(propylsulfinyl)-1h-benzo[d]imidazol-2-ylcarbamate

26. Albendazole Oxyde

27. Albendazolum Oxidum

28. Oxido De Albendazol

29. Albendazole Oxyde [inn-french]

30. Albendazolum Oxidum [inn-latin]

31. Oxido De Albendazol [inn-spanish]

32. Albendazole Oxide [inn:ban]

33. Unii-j39b52tv34

34. Methyl (5-propylsulfoxy)2-benzimidazolecarbamate

35. Mfcd00797922

36. Albendazole Sulphoxide

37. Chembl1665

38. Dsstox_cid_31557

39. Dsstox_rid_97442

40. Dsstox_gsid_57768

41. Mls006011133

42. Schembl321413

43. Dtxsid4057768

44. Albendazole Oxide (ricobendazole)

45. Ricobendazole, >=98% (hplc)

46. Albendazole Sulfoxide [mi]

47. Hms2090e05

48. Hms3655e16

49. Tox21_113873

50. Ac-016

51. Rs8852

52. S1836

53. Akos015905725

54. Akos015961126

55. As-7013

56. Ccg-267255

57. Db13871

58. Ncgc00253760-01

59. Ncgc00253760-02

60. Ncgc00386191-01

61. Hy-12785

62. Smr004702911

63. Cas-54029-12-8

64. Db-052462

65. Albendazole Impurity B [ep Impurity]

66. Cs-0012454

67. Ft-0621944

68. Sw219539-1

69. C02809

70. D07106

71. D81988

72. Ab01275491-01

73. Ab01275491_02

74. Albendazole-sulfoxide 100 Microg/ml In Methanol

75. 029a128

76. A829917

77. Sr-05000001502

78. J-519545

79. Sr-05000001502-1

80. Q27102154

81. Albendazole Sulfoxide, Vetranal(tm), Analytical Standard

82. Methoxy-n-[5-(propylsulfinyl)benzimidazol-2-yl]carboxamide

83. Methyl [5-(propylsulfinyl)-1h-benzimidazol-2-yl]carbamate

84. Methyl (6-(propylsulfinyl)-1h-benzo[d]imidazol-2-yl)carbamate

85. Methyl N-(5-(propylsulfinyl)-1h-benzimidazol-2-yl)carbamate

86. N-(6-propylsulfinyl-1h-benzimidazol-2-yl)carbamic Acid Methyl Ester

87. [5-(propylsulfinyl)-1h-benzimidazol-2-yl]carbamic Acid, Methyl Ester

88. Methyl (5-(propylsulfinyl)-1h-benzo(d)imidazol-2-yl)carbamate

89. Methyl N-[5-(propane-1-sulfinyl)-1h-1,3-benzodiazol-2-yl]carbamate

90. Methyl N-[6-(propane-1-sulfinyl)-1h-1,3-benzodiazol-2-yl]carbamate

91. Carbamic Acid, N-[5-(propylsulfinyl)-1h-benzimidazol-2-yl]-, Methyl Ester?

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₅N₃O₃S
Molecular Weight	281.33 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	281.08341252 g/mol
Monoisotopic Mass	281.08341252 g/mol
Topological Polar Surface Area	103 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	353
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anthelmintics

Agents that kill parasitic worms. They are used therapeutically in the treatment of HELMINTHIASIS in man and animal. (See all compounds classified as Anthelmintics.)

Anticestodal Agents

Agents used to treat tapeworm infestations in man or animals. (See all compounds classified as Anticestodal Agents.)

4.2 Metabolism/Metabolites

Albendazole oxide is a known human metabolite of albendazole.

S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560