Dichloroacetic Acid

Synopsis, Chemistry

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Also known as: 2156-56-1, Sodium 2,2-dichloroacetate, Dichloroacetic acid sodium salt, Ceresine, Dichloroacetate sodium, Acetic acid, dichloro-, sodium salt

Molecular Formula

C₂HCl₂NaO₂

Molecular Weight

150.92 g/mol

InChI Key

LUPNKHXLFSSUGS-UHFFFAOYSA-M

FDA UNII

42932X67B5

A derivative of ACETIC ACID that contains two CHLORINE atoms attached to its methyl group.

1 2D Structure

Dichloroacetic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;2,2-dichloroacetate

2.1.2 InChI

InChI=1S/C2H2Cl2O2.Na/c3-1(4)2(5)6;/h1H,(H,5,6);/q;+1/p-1

2.1.3 InChI Key

LUPNKHXLFSSUGS-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C(C(=O)[O-])(Cl)Cl.[Na+]

2.2 Other Identifiers

2.2.1 UNII

42932X67B5

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Acid, Bichloroacetic

2. Acid, Dichloroacetic

3. Bichloroacetic Acid

4. Dichloroacetate, Potassium

5. Dichloroacetate, Sodium

6. Dichloroacetic Acid

7. Potassium Dichloroacetate

2.3.2 Depositor-Supplied Synonyms

1. 2156-56-1

2. Sodium 2,2-dichloroacetate

3. Dichloroacetic Acid Sodium Salt

4. Ceresine

5. Dichloroacetate Sodium

6. Acetic Acid, Dichloro-, Sodium Salt

7. Dca Sodium

8. Cpc-211

9. Dca

10. Sodium Dichloroacetate [usan]

11. Bichloroacetic Acid

12. Cmi X-11s

13. Sodium Dichloroacetate (dca)

14. Nsc-744479

15. Ncgc00167845-01

16. 42932x67b5

17. Dsstox_cid_17207

18. Dsstox_rid_79307

19. Dsstox_gsid_37207

20. Sodium Dichloroacetate (usan)

21. Cas-2156-56-1

22. Mfcd00070489

23. Dichloroctan Sodny [czech]

24. Sodium,2,2-dichloroacetate

25. Cpc 211

26. Ccris 7697

27. Dichloroacetic Acid, Sodium Salt

28. Dichloroctan Sodny

29. Ceresine (tn)

30. Einecs 218-461-3

31. Sodium?dichloroacetate

32. Dichloroacetate Sodium Salt

33. Schembl105849

34. Chembl306823

35. Dtxsid8037207

36. Hy-y0445a

37. Hms3269p21

38. Hms3413f08

39. Hms3677f08

40. Hms3867g13

41. Unii-42932x67b5

42. Amy37987

43. Tox21_113573

44. Tox21_301394

45. Bdbm50177027

46. S8615

47. Akos015833467

48. Sodium Dichloroacetate [mart.]

49. Ccg-266211

50. Nsc 744479

51. Ncgc00255419-01

52. As-58721

53. B7174

54. Cs-0030662

55. D1048

56. D1719

57. Ft-0624702

58. D05857

59. F12025

60. 3-(1,3-benzothiazol-2-yl)propanoicacid

61. A815488

62. J-014151

63. Q27258517

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₂HCl₂NaO₂
Molecular Weight	150.92 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	149.9251289 g/mol
Monoisotopic Mass	149.9251289 g/mol
Topological Polar Surface Area	40.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	64.7
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	2