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Tox21_202432
Also known as: 4075-81-4, Calcium dipropionate, Calcium propanoate, Propanoic acid, calcium salt, Mycoban, Calcium;propanoate
Molecular Formula
C6H10CaO4
Molecular Weight
186.22  g/mol
InChI Key
BCZXFFBUYPCTSJ-UHFFFAOYSA-L
FDA UNII
8AI80040KW

1 2D Structure

Tox21_202432

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
calcium;propanoate
2.1.2 InChI
InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2
2.1.3 InChI Key
BCZXFFBUYPCTSJ-UHFFFAOYSA-L
2.1.4 Canonical SMILES
CCC(=O)[O-].CCC(=O)[O-].[Ca+2]
2.2 Other Identifiers
2.2.1 UNII
8AI80040KW
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 4075-81-4

2. Calcium Dipropionate

3. Calcium Propanoate

4. Propanoic Acid, Calcium Salt

5. Mycoban

6. Calcium;propanoate

7. Propionic Acid, Calcium Salt

8. Propionic Acid Calcium Salt

9. Propanoate (calcium)

10. Propionic Acid Calcium

11. Calcium Propionate [nf]

12. 8ai80040kw

13. Calcium Dipropanoate

14. Propanoic Acid, Calcium Salt (2:1)

15. Bioban-c

16. Calcium Propionate;bioban-c; Calcium Dipropionate

17. Caswell No. 151

18. Chebi:81716

19. Hsdb 907

20. Einecs 223-795-8

21. Epa Pesticide Chemical Code 077701

22. Unii-8ai80040kw

23. Calciumpropionate

24. Calcium Propinate

25. Mfcd00036137

26. Ca-propionate

27. Calcium Propionate, Fcc

28. Dsstox_cid_7556

29. Ec 223-795-8

30. Dsstox_rid_78503

31. Dsstox_gsid_27556

32. Schembl52363

33. Ins No.282

34. Calcium Propionate [mi]

35. Calcium Propionate [fcc]

36. Chembl3186661

37. Dtxsid1027556

38. Calcium Propionate [hsdb]

39. Calcium Propionate [inci]

40. Ins-282

41. Calcium Propionate [mart.]

42. Amy37013

43. Calcium Propionate [who-dd]

44. Tox21_202432

45. Calcium Propionate (e 282)

46. Akos015903218

47. Ncgc00259981-01

48. Cas-4075-81-4

49. E-282

50. Ft-0623409

51. P0503

52. Q417394

53. Propionic Acid Calcium 1000 Microg/ml In Acetonitrile:water

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 186.22 g/mol
Molecular Formula C6H10CaO4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass186.0204996 g/mol
Monoisotopic Mass186.0204996 g/mol
Topological Polar Surface Area80.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity34.6
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
4 Pharmacology and Biochemistry
4.1 Metabolism/Metabolites

PROPIONATE IS METABOLIZED LIKE OTHER FATTY ACIDS IN THE MAMMALIAN BODY ... /PROPIONATE/

Furia, T.E. (ed.). CRC Handbook of Food Additives. 2nd ed. Cleveland: The Chemical Rubber Co., 1972., p. 138


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