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DSSTox_CID_29003

DSSTox_CID_29003

Synopsis, Chemistry

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Also known as: 71109-09-6, Quadrisol, 2-(4-cyclohexylnaphthalen-1-yl)propanoic acid, Cerm 10202, Pm 150, Pm-150

Molecular Formula

C₁₉H₂₂O₂

Molecular Weight

282.4 g/mol

InChI Key

VZUGVMQFWFVFBX-UHFFFAOYSA-N

FDA UNII

OKX88EO7OI

1 2D Structure

DSSTox_CID_29003

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-cyclohexylnaphthalen-1-yl)propanoic acid

2.1.2 InChI

InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)

2.1.3 InChI Key

VZUGVMQFWFVFBX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C1=CC=C(C2=CC=CC=C21)C3CCCCC3)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

OKX88EO7OI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(4-cyclohexyl-1-naphthalenyl)propanoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 71109-09-6

2. Quadrisol

3. 2-(4-cyclohexylnaphthalen-1-yl)propanoic Acid

4. Cerm 10202

5. Pm 150

6. Pm-150

7. Okx88eo7oi

8. 1-naphthaleneaceticacid, 4-cyclohexyl-a-methyl-

9. 4-cyclohexyl-alpha-methyl-1-naphthaleneacetic Acid

10. 4-cyclohexyl-alpha-methylnaphthalene-1-acetic Acid

11. Vedaprofen For Veterinary Use

12. Cerm-10202

13. Cerm 10202;pm 150;quadrisol

14. 1-naphthaleneacetic Acid, 4-cyclohexyl-.alpha.-methyl-

15. 2-(4-cyclohexyl-1-naphthyl)propanoic Acid

16. Unii-okx88eo7oi

17. Vedaprofen [usan:inn:ban]

18. Ncgc00183658-01

19. Einecs 275-196-6

20. Starbld0000306

21. Vedaprofen [mi]

22. Vedaprofen [inn]

23. Vedaprofen [jan]

24. Vedaprofen [usan]

25. 2-(4-cyclohexil-1-naphthyl)-propionic Acid

26. Vedaprofen [mart.]

27. Dsstox_cid_29003

28. Dsstox_rid_83268

29. Dsstox_gsid_49077

30. Schembl505781

31. Vedaprofen (jan/usan/inn)

32. (+-)-4-cyclohexyl-alpha-methyl-1-naphthaleneacetic Acid

33. Chembl2104464

34. Dtxsid5049077

35. Vedaprofen, >=98% (hplc)

36. Chebi:32292

37. Chebi:76284

38. Tox21_113635

39. Akos027381035

40. Vedaprofen [ema Epar Veterinary]

41. Da-28828

42. Vedaprofen 100 Microg/ml In Acetonitrile

43. 2-(4-cyclohexyl-1-naphthyl)propionic Acid

44. Cas-71109-09-6

45. Hy-118827

46. Cs-0068603

47. Ft-0675791

48. D01874

49. Vedaprofen, Vetranal(tm), Analytical Standard

50. Q7917921

51. Vedaprofen For Veterinary Use [ep Monograph]

52. Vedaprofen, European Pharmacopoeia (ep) Reference Standard

53. 1-naphthaleneacetic Acid, 4-cyclohexyl-alpha-methyl-, (+-)-

54. 1-naphthaleneacetic Acid, 4-cyclohexyl-.alpha.-methyl-, (+/-)

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₂O₂
Molecular Weight	282.4 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	282.161979940 g/mol
Monoisotopic Mass	282.161979940 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	359
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 Drug and Medication Information

4.1 Drug Indication

Reduction of inflammation and relief of pain associated with musculoskeletal disorders and soft-tissue lesions (traumatic injuries and surgical trauma). In cases of anticipated surgical trauma, Quadrisol can be given prophylactically at least three hours prior to elective surgery.

5 Pharmacology and Biochemistry

5.1 MeSH Pharmacological Classification

Anti-Inflammatory Agents

Substances that reduce or suppress INFLAMMATION. (See all compounds classified as Anti-Inflammatory Agents.)

5.2 ATC Code

QM01AE90