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DSSTox_CID_29002

DSSTox_CID_29002

Synopsis, Chemistry

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Also known as: 74711-43-6, 2-(10-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid, 89482-00-8, Soleton, Cn-100, Soreton

Molecular Formula

C₁₇H₁₄O₃S

Molecular Weight

298.4 g/mol

InChI Key

MUXFZBHBYYYLTH-UHFFFAOYSA-N

FDA UNII

H8635NG3PY

A non-steroidal anti-inflammatory drug approved for use in Japan in 1993.

1 2D Structure

DSSTox_CID_29002

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid

2.1.2 InChI

InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10H,9H2,1H3,(H,19,20)

2.1.3 InChI Key

MUXFZBHBYYYLTH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

H8635NG3PY

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 74711-43-6

2. 2-(10-oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic Acid

3. 89482-00-8

4. Soleton

5. Cn-100

6. Soreton

7. Peon

8. Zaltoprofen [inn]

9. Cn 100

10. Zaltoprofene

11. Zaltoprofeno

12. Zaltoprofenum

13. Zaltoprofen [inn:jan]

14. Zaltoprofene [inn-french]

15. Zaltoprofenum [inn-latin]

16. 2-(10,11-dihydro-10-oxodibenzo[b,f]thiepin-2-yl)propionic Acid

17. Zaltoprofeno [inn-spanish]

18. 10,11-dihydro-alpha-methyl-10-oxodibenzo(b,f)thiepin-2-acetic Acid

19. H8635ng3py

20. Cn100

21. Zaltoprofen (+-)-

22. 2-(6-oxo-5h-benzo[b][1]benzothiepin-3-yl)propanoic Acid

23. Zaltoprofen Sodium Salt

24. Ncgc00183878-01

25. Dsstox_cid_29002

26. Dsstox_rid_83267

27. Dsstox_gsid_49076

28. Zaltoprofen (unspecified)

29. 10,11-dihydro-alpha-methyl-10-oxodibenzo[b,f]thiepin-2-acetic Acid

30. 2-(10-oxo-10,11-dihydrodibenzo-[b,f]thiepin-2-yl)propanoic Acid

31. Smr003500719

32. Cas-74711-43-6

33. Einecs 277-973-5

34. Unii-h8635ng3py

35. (+-)-10,11-dihydro-alpha-methyl-10-oxodibenzo(b,f)thiepin-2-acetic Acid

36. Peon (tn)

37. Zaltoprofen [mi]

38. Zaltoprofen [jan]

39. (+-)-2-(10,11-dihydro-10-oxodibenzo(b,f)thiepin-2-yl)propionic Acid

40. Zaltoprofen (jp17/inn)

41. Zaltoprofen [mart.]

42. Zaltoprofen [who-dd]

43. Mls004774050

44. Mls006010214

45. Schembl124047

46. Amy421

47. Chembl1765291

48. Dtxsid0049076

49. Chebi:32306

50. Hms3656j14

51. Hms3744o11

52. Hms3885e03

53. Bcp02387

54. Hy-b0619

55. Tox21_113634

56. 10,11-dihydro-alpha-methyl-10-oxo-dibenzo[b,f]thiepin-2-acetic Acid

57. Mfcd00864323

58. S3008

59. Zc-102

60. Akos015895991

61. Dibenzo(b,f)thiepin-2-acetic Acid, 10,11-dihydro-alpha-methyl-10-oxo-

62. Tox21_113634_1

63. Ccg-267450

64. Db06737

65. Gs-3949

66. Ncgc00263585-01

67. Ncgc00263585-04

68. Ac-32652

69. Ft-0630837

70. Ft-0656731

71. Sw219801-1

72. Z0021

73. D01547

74. Ab01565848_02

75. 711z436

76. A838204

77. F0001-2421

78. 2-(6-oxo-5a,6-dihydrodibenzo[b,f]thiepin-3-yl)propanoic Acid

79. 10,11-dihydro-alpha-methyl-10-oxo-dibenzo[b,f]thiepin-2-aceticacid

80. 2-(10,11-dihydro-10-oxodibenzo [b,f] Thiepin-2-yl)propionic Acid

81. 2-(10,11-dihydro-10-oxodibenzo[b,f]thiepin-2-yl)-propionic Acid

82. 2-(10-oxo-10,11-dihydro-dibenzo[b,f]thiepin-2-yl)-propionic Acid

83. (alphar)-10,11-dihydro-alpha-methyl-10-oxodibenzo[b,f]thiepin-2-acetic Acid

84. (alphas)-10,11-dihydro-alpha-methyl-10-oxodibenzo[b,f]thiepin-2-acetic Acid

85. 1166864-09-0

86. 2-{10-oxo-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-yl}propanoic Acid

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₄O₃S
Molecular Weight	298.4 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	298.06636548 g/mol
Monoisotopic Mass	298.06636548 g/mol
Topological Polar Surface Area	79.7 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	422
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 Metabolism/Metabolites

Zaltoprofen has known human metabolites that include (2S,3S,4S,5R)-3,4,5-trihydroxy-6-[2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoyloxy]oxane-2-carboxylic acid, 10-hydroxy-zaltoprofen, and Zaltoprofen S-oxide.

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