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Also known as: 372-09-8, 2-cyanoacetic acid, Acetic acid, cyano-, Malonic mononitrile, Acide cyanacetique, Cyanessigsaeure
Molecular Formula
C3H3NO2
Molecular Weight
85.06  g/mol
InChI Key
MLIREBYILWEBDM-UHFFFAOYSA-N
FDA UNII
QZT550H2Y9

CAS 372-09-8
Cyanoacetic acid is a chemical compound of cyanide.
1 2D Structure

CAS 372-09-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-cyanoacetic acid
2.1.2 InChI
InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)
2.1.3 InChI Key
MLIREBYILWEBDM-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C(C#N)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
QZT550H2Y9
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Cyanoacetic Acid, Copper (+2) Salt

2.3.2 Depositor-Supplied Synonyms

1. 372-09-8

2. 2-cyanoacetic Acid

3. Acetic Acid, Cyano-

4. Malonic Mononitrile

5. Acide Cyanacetique

6. Cyanessigsaeure

7. Cyanoaceticacid

8. Monocyanoacetic Acid

9. Malonic Acid Mononitrile

10. Usaf Kf-17

11. Cyanoethanoic Acid

12. Kyselina Kyanoctova

13. Acetic Acid, 2-cyano-

14. Nsc 5571

15. Mfcd00002677

16. Qzt550h2y9

17. Dtxsid0027149

18. Chebi:51889

19. Nsc-5571

20. Dtxcid707149

21. Cyanessigsaeure [german]

22. Acide Cyanacetique [french]

23. Kyselina Kyanoctova [czech]

24. Cas-372-09-8

25. Hsdb 272

26. Einecs 206-743-9

27. Brn 0506325

28. Unii-qzt550h2y9

29. Cyanacetic Acid

30. Ai3-15026

31. Cyano Acetic Acid

32. Cyano-acetic Acid

33. Alphacyanoacetic Acid

34. 2-cyano-acetic Acid

35. Alpha Cyanoacetic Acid

36. Alpha-cyanoacetic Acid

37. Ncch2cooh

38. Cyanoacetic Acid, 99%

39. Wln: Qv1cn

40. Ec 206-743-9

41. Cyanoacetic Acid, >=99%

42. 4-02-00-01888 (beilstein Handbook Reference)

43. Cyanoacetic Acid [mi]

44. Cyanoacetic Acid [hsdb]

45. Chembl3185860

46. Nsc5571

47. Str00053

48. Tox21_201645

49. Tox21_303155

50. Akos000119706

51. Ncgc00249091-01

52. Ncgc00257182-01

53. Ncgc00259194-01

54. Ft-0624125

55. Ns00004053

56. En300-19926

57. P20002

58. J-200091

59. Q1146963

60. F2191-0053

61. Z104476112

62. Inchi=1/c3h3no2/c4-2-1-3(5)6/h1h2,(h,5,6

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 85.06 g/mol
Molecular Formula C3H3NO2
XLogP3-0.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area61.1
Heavy Atom Count6
Formal Charge0
Complexity98.6
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

200 to 300 milligrams for an adult human (cyanide salts). (T86)


5 Pharmacology and Biochemistry
5.1 Metabolism/Metabolites

... In vivo and in vitro metabolism of 3-dimethylaminopropionitrile (DMAPN) and its urotoxic effect on male Sprague-Dawley rats /were investigated/. Rats were given 175, 350, or 525 mg/kg DMAPN or DMAPN metabolites orally for 5 days, and urinary metabolites and volumes were measured. By day 5, 44% of the DMAPN dose was excreted unchanged. Beta-aminopropionitrile and cyanoacetic acid were the major urinary metabolites, as identified by gas chromatography. /It was/ concluded that DMAPN is metabolized via a cytochrome P450 mixed-function oxidase system and the urotoxic effects of DMAPN may be related to its metabolism.

Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. 4:1423


... Cyanoacetic acid has been studied with reference to its possible role in the production of the symptoms of lathyrism by 3-aminopropionitrile. Injection of 14C-labeled 3-aminopropionitrile in rats showed that 25-30% could be recovered as cyanoacetic acid ... /However/ cyanoacetic acid is not responsible for the skeletal deformities, and such produced by feeding 3-aminopropionitrile.

Bingham, E.; Cohrssen, B.; Powell, C.H.; Patty's Toxicology Volumes 1-9 5th ed. John Wiley & Sons. New York, N.Y. (2001)., p. 4:1431


Organic nitriles are converted into cyanide ions through the action of cytochrome P450 enzymes in the liver. Cyanide is rapidly absorbed and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)


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