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Also known as: 1421-63-2, 1-(2,4,5-trihydroxyphenyl)butan-1-one, Thbp, 2',4',5'-trihydroxybutyrophenone, Usaf ek, 1-(2,4,5-trihydroxyphenyl)-1-butanone

Molecular Formula

C₁₀H₁₂O₄

Molecular Weight

196.20 g/mol

InChI Key

SRUQARLMFOLRDN-UHFFFAOYSA-N

FDA UNII

KN729W3LR0

1 2D Structure

2,4,5-Trihydroxybutyrophenone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2,4,5-trihydroxyphenyl)butan-1-one

2.1.2 InChI

InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3

2.1.3 InChI Key

SRUQARLMFOLRDN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCC(=O)C1=CC(=C(C=C1O)O)O

2.2 Other Identifiers

2.2.1 UNII

KN729W3LR0

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-butanone, 1-(2,4,5-trihydroxyphenyl)

2. 2',4',5'-trihydroxybutyrophenone

3. 5,6,7,8-erythro-tetrahydrobiopterin

4. 5,6,7,8-tetrahydro-l-erythrobiopterin

5. 5,6,7,8-tetrahydrobiopterin

6. 5,6,7,8-tetrahydrobiopterin, (s-(r*,s*))-isomer

7. 5,6,7,8-tetrahydrodictyopterin

8. 6r-bh4

9. 6r-l-erythro-5,6,7,8-tetrahydrobiopterin

10. D-threo-tetrahydrobiopterin

11. Kuvan

12. Phenylalanine Hydroxylase Cofactor

13. Sapropterin

14. Sapropterin Dihydrochloride

15. Tetrahydro-6-biopterin

16. Tetrahydrobiopterin

17. Thbp

18. Trihydroxybutyrophenone

2.3.2 Depositor-Supplied Synonyms

1. 1421-63-2

2. 1-(2,4,5-trihydroxyphenyl)butan-1-one

3. Thbp

4. 2',4',5'-trihydroxybutyrophenone

5. Usaf Ek

6. 1-(2,4,5-trihydroxyphenyl)-1-butanone

7. Butyrophenone, 2',4',5'-trihydroxy-

8. 1-butanone, 1-(2,4,5-trihydroxyphenyl)-

9. Nsc 73478

10. Kn729w3lr0

11. Nsc-73478

12. Ncgc00091839-03

13. Ccris 6281

14. Hsdb 4288

15. Einecs 215-824-8

16. Brn 2577028

17. Unii-kn729w3lr0

18. Ai3-26870

19. 1-butanone, 1-(2,4,5-trihydroxyphenyl)

20. 1-butanone,1-(2,4,5-trihydroxyphenyl)-

21. Dsstox_cid_6232

22. 2,5-trihydroxybutyrophenone

23. Dsstox_rid_78069

24. Dsstox_gsid_26232

25. Schembl43001

26. Wln: Qr Bq Dq Ev3

27. 4-08-00-02753 (beilstein Handbook Reference)

28. Bidd:er0369

29. 2',5'-trihydroxybutyrophenone

30. Chembl1531716

31. Dtxsid2026232

32. 5-butanoyl-1,2,4-benzeneetriol

33. Butyrophenone,4',5'-trihydroxy-

34. Chebi:173969

35. Zinc156963

36. 2 ,4 ,5 -trihydroxybutyrophenone

37. 2,'4',5'-trihydroxybutyrophenone

38. Albb-023286

39. Nsc73478

40. 1-butanone,4,5-trihydroxyphenyl)-

41. Tox21_400052

42. 2',4',5'-trihydroxy-butyrophenone

43. Mfcd00020019

44. Akos003297818

45. Ps-5892

46. 2'4'5'-trihydroxybutyrophenone

47. Ncgc00091839-01

48. Ncgc00091839-02

49. Ncgc00091839-04

50. Ncgc00091839-05

51. 2',4',5'-trihydroxybutyrophenone, 8ci

52. Cas-1421-63-2

53. 2,4,5-trihydroxybutyrophenone [mi]

54. Cs-0446336

55. 2,4,5-trihydroxybutyrophenone [hsdb]

56. F11160

57. J-007611

58. Q27282340

59. 2,4,5-trihydroxybutyrophenone 1000 Microg/ml In Acetonitrile

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂O₄
Molecular Weight	196.20 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	196.07355886 g/mol
Monoisotopic Mass	196.07355886 g/mol
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	204
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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