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2D Structure
Also known as: 552-22-7, Iodothymol, Iodistol, Iodohydromol, Annidalin, Aristol
Molecular Formula
C20H24I2O2
Molecular Weight
550.2  g/mol
InChI Key
SHOKWSLXDAIZPP-UHFFFAOYSA-N
FDA UNII
A51HJM3XSU

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] hypoiodite
2.1.2 InChI
InChI=1S/C20H24I2O2/c1-11(2)15-9-17(13(5)7-19(15)23-21)18-10-16(12(3)4)20(24-22)8-14(18)6/h7-12H,1-6H3
2.1.3 InChI Key
SHOKWSLXDAIZPP-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC(=C(C=C1C2=CC(=C(C=C2C)OI)C(C)C)C(C)C)OI
2.2 Other Identifiers
2.2.1 UNII
A51HJM3XSU
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 552-22-7

2. Iodothymol

3. Iodistol

4. Iodohydromol

5. Annidalin

6. Aristol

7. Iodosol

8. Iothymol

9. Lothymol

10. Thymiode

11. Thymiodol

12. Thymodin

13. Thymotol

14. Iosol

15. Thymoliodide

16. [4-(4-iodooxy-2-methyl-5-propan-2-ylphenyl)-5-methyl-2-propan-2-ylphenyl] Hypoiodite

17. A51hjm3xsu

18. 5,5'-diisopropyl-2,2'-dimethylbiphenyl-4,4'-diyl Dihypoiodite

19. Nsc-2222

20. Ncgc00159504-02

21. 1,1'-biphenyl, 4,4'-bis(iodooxy)-2,2'-dimethyl-5, 5'-bis(1-methylethyl)-

22. 4,4'-bis(iodooxy)-2,2'-dimethyl-5,5'-bis(1-methylethyl-1,1'-biphenyl

23. Dsstox_cid_26081

24. Dsstox_rid_81323

25. Dsstox_gsid_46081

26. Diiododithymol

27. Bithymol Diiodide

28. Dithymol Diiodide

29. Cas-552-22-7

30. Iodothymol (van)

31. Thymol Iodide [nf]

32. Unii-a51hjm3xsu

33. Thymol-iodide

34. Hsdb 867

35. Nsc 2222

36. Einecs 209-007-5

37. Thymol Iodide [hsdb]

38. Schembl467308

39. Thymol Iodide [vandf]

40. Thymol Iodide [who-dd]

41. Chembl1482931

42. Dtxsid3046081

43. Nsc2222

44. Hy-b1796

45. Zinc4217551

46. Tox21_111723

47. Akos024319269

48. Tox21_111723_1

49. 4,4'-bis(i4,4'-bodooxy)-2,2'-dimethyl-5,5'-bis(1-methylethyl-1,1'-biphenyl

50. Hypoiodous Acid, 2,2'-dimethyl-5,5'-bis(1-methylethyl)(1,1'-biphenyl)-4,4'-diyl Ester

51. Ncgc00159504-03

52. Ncgc00159504-04

53. Thymol Iodide Or Dithymol Diiodide

54. Bs-28664

55. Cs-0013832

56. Sr-01000883682

57. Sr-01000883682-1

58. Q27273640

59. 1, 4,4'-bis(iodooxy)-2,2'-dimethyl-5,5'-bis(1-methylethyl)-

60. 4'-(iodooxy)-2,2'-dimethyl-5,5'-bis(propan-2-yl)-[1,1'-biphenyl]-4-yl Hypoiodite

61. Hypoiodous Acid,2'-dimethyl-5,5'-bis(1-methylethyl)[1,1'-biphenyl]-4,4'-diyl Ester

62. Hypoiodous Acid, I,i'-(2,2'-dimethyl-5,5'-bis(1-methylethyl)(1,1'-biphenyl)-4,4'-diyl) Ester

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 550.2 g/mol
Molecular Formula C20H24I2O2
XLogP38.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass549.98658 g/mol
Monoisotopic Mass549.98658 g/mol
Topological Polar Surface Area18.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity352
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Drug and Medication Information
4.1 Minimum/Potential Fatal Human Dose

3. 3= MODERATELY TOXIC: PROBABLE ORAL LETHAL DOSE (HUMAN), BETWEEN 1 OUNCE & 1 PINT (OR 1 LB) FOR 70 KG PERSON (150 LB). /IODIDE SALTS/

Gosselin, R.E., H.C. Hodge, R.P. Smith, and M.N. Gleason. Clinical Toxicology of Commercial Products. 4th ed. Baltimore: Williams and Wilkins, 1976., p. II-78