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Also known as: 831-61-8, Ethyl 3,4,5-trihydroxybenzoate, Gallic acid ethyl ester, Phyllemblin, Nipagallin a, Ethylgallate

Molecular Formula

C₉H₁₀O₅

Molecular Weight

198.17 g/mol

InChI Key

VFPFQHQNJCMNBZ-UHFFFAOYSA-N

FDA UNII

235I6UDD3L

ethyl gallate is a natural product found in Limonium axillare, Dimocarpus longan, and other organisms with data available.

1 2D Structure

Ethyl Gallate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3,4,5-trihydroxybenzoate

2.1.2 InChI

InChI=1S/C9H10O5/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5/h3-4,10-12H,2H2,1H3

2.1.3 InChI Key

VFPFQHQNJCMNBZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C1=CC(=C(C(=C1)O)O)O

2.2 Other Identifiers

2.2.1 UNII

235I6UDD3L

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ethyl 3,4,5-trihydroxybenzoate

2.3.2 Depositor-Supplied Synonyms

1. 831-61-8

2. Ethyl 3,4,5-trihydroxybenzoate

3. Gallic Acid Ethyl Ester

4. Phyllemblin

5. Nipagallin A

6. Ethylgallate

7. Progallin A

8. Gallic Acid, Ethyl Ester

9. Benzoic Acid, 3,4,5-trihydroxy-, Ethyl Ester

10. Nipa No. 48

11. Nipa 48

12. 3,4,5-trihydroxybenzoic Acid Ethyl Ester

13. Ethylester Kyseliny Gallove

14. Nsc 402626

15. 235i6udd3l

16. Chembl453196

17. Chebi:87247

18. Mfcd00016430

19. Nsc402626

20. Nsc-402626

21. Ethyl-3,4,5-trihydroxybenzoate

22. Ethylester Kyseliny Gallove [czech]

23. Einecs 212-608-5

24. Brn 2116014

25. Unii-235i6udd3l

26. Ethyl Gallate(ethyl 3,4,5-trihydroxybenzoate)

27. Schembl39599

28. Ethyl 3,5-trihydroxybenzoate

29. Ethyl Gallate [inci]

30. Ethyl-3,5-trihydroxybenzoate

31. Ethyl Gallate [mart.]

32. Dtxsid2061195

33. Zinc21790

34. Bcp15872

35. Hy-n0525

36. Bdbm50244948

37. Ethyl 3,4,5-tris(oxidanyl)benzoate

38. S5550

39. Stl303724

40. Akos015838687

41. Angc-831-61-8

42. 3,5-trihydroxybenzoic Acid Ethyl Ester

43. Ccg-266568

44. Ac-11363

45. Ac-34482

46. Ds-17928

47. E313

48. Sy033133

49. 3,4,5-trihydroxy-benzoic Acid Ethyl Ester

50. Benzoic Acid,4,5-trihydroxy-, Ethyl Ester

51. Db-056687

52. Cs-0009060

53. E0854

54. Ft-0626594

55. G0016

56. Ethyl Gallate, Antioxidant, >=96.0% (hplc)

57. A840515

58. Q-100846

59. Q4532976

60. 2-([(4-chlorophenyl)sulfonyl]amino)propanoicacid

61. F1905-7042

62. 6359f896-3057-40aa-81cd-5734dce29c20

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀O₅
Molecular Weight	198.17 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	198.05282342 g/mol
Monoisotopic Mass	198.05282342 g/mol
Topological Polar Surface Area	87 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	193
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	1

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