1,2,6-Hexanetriol

Synopsis, Chemistry

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Also known as: 106-69-4, Hexane-1,2,6-triol, 1,2,6-trihydroxyhexane, W45xxm0xwe, Nsc-404957, 112254-74-7

Molecular Formula

C₆H₁₄O₃

Molecular Weight

134.17 g/mol

InChI Key

ZWVMLYRJXORSEP-UHFFFAOYSA-N

FDA UNII

W45XXM0XWE

1 2D Structure

1,2,6-Hexanetriol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexane-1,2,6-triol

2.1.2 InChI

InChI=1S/C6H14O3/c7-4-2-1-3-6(9)5-8/h6-9H,1-5H2

2.1.3 InChI Key

ZWVMLYRJXORSEP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C(CCO)CC(CO)O

2.2 Other Identifiers

2.2.1 UNII

W45XXM0XWE

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Hexanetriol

2.3.2 Depositor-Supplied Synonyms

1. 106-69-4

2. Hexane-1,2,6-triol

3. 1,2,6-trihydroxyhexane

4. W45xxm0xwe

5. Nsc-404957

6. 112254-74-7

7. Hexanetriol-1,2,6

8. Einecs 203-424-6

9. Unii-w45xxm0xwe

10. Nsc 404957

11. Brn 1304479

12. Ai3-14311

13. 1,6-hexanetriol

14. Hexanetriol-1,6

15. Hexane-1,6-triol

16. Nsc404957

17. 1,2,6-hexantriol

18. 1,6-trihydroxyhexane

19. Hexanetriol-(1,2,6)

20. Dsstox_cid_21224

21. Dsstox_rid_79653

22. Dsstox_gsid_41224

23. Schembl35437

24. 4-01-00-02784 (beilstein Handbook Reference)

25. 1,2,6-hexanetriol, 96%

26. Wln: Q4yq & 1q

27. Chembl3184716

28. Dtxsid0041224

29. Chebi:179443

30. 1,2,6-hexanetriol [ii]

31. 1,2,6-trihydroxyhexane, >=95%

32. Tox21_300999

33. 1,2,6-hexanetriol [inci]

34. Mfcd00002976

35. Akos009031408

36. Cs-w013379

37. Sb83850

38. Ncgc00248249-01

39. Ncgc00254901-01

40. As-56858

41. Cas-106-69-4

42. Db-010100

43. Ft-0606267

44. H0104

45. H1069

46. C20334

47. Q-200059

48. Q18018076

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₄O₃
Molecular Weight	134.17 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	134.094294304 g/mol
Monoisotopic Mass	134.094294304 g/mol
Topological Polar Surface Area	60.7 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	56.3
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1