Also known as: 13291-61-7, 2,2',2'',2'''-((1r,2r)-rel-cyclohexane-1,2-diylbis(azanetriyl))tetraacetic acid, Trans-1,2-cyclohexanediaminetetraacetic acid, Trans-cyclohexane-1,2-dinitrilotetraacetic acid, Jd2bu42p20, 2-[[(1r,2r)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

Molecular Formula

C₁₄H₂₂N₂O₈

Molecular Weight

346.33 g/mol

InChI Key

FCKYPQBAHLOOJQ-NXEZZACHSA-N

FDA UNII

JD2BU42P20

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid

2.1.2 InChI

InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t9-,10-/m1/s1

2.1.3 InChI Key

FCKYPQBAHLOOJQ-NXEZZACHSA-N

2.1.4 Canonical SMILES

C1CCC(C(C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

2.1.5 Isomeric SMILES

C1CC[C@H]([C@@H](C1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

JD2BU42P20

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 13291-61-7

2. 2,2',2'',2'''-((1r,2r)-rel-cyclohexane-1,2-diylbis(azanetriyl))tetraacetic Acid

3. Trans-1,2-cyclohexanediaminetetraacetic Acid

4. Trans-cyclohexane-1,2-dinitrilotetraacetic Acid

5. Jd2bu42p20

6. 2-[[(1r,2r)-2-[bis(carboxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic Acid

7. Glycine, N,n'-(1r,2r)-1,2-cyclohexanediylbis(n-(carboxymethyl)-, Rel-

8. Rel-2,2',2'',2'''-((1r,2r)-cyclohexane-1,2-diylbis(azanetriyl))tetraacetic Acid

9. Acetic Acid, (1,2-cyclohexylenedinitrilo)tetra-, Trans-

10. Trans-1,2-diaminocyclohexane-n,n,n',n'-tetraacetic Acid

11. Trans-cyclohexane-1,2-diamine-n,n,n',n'-tetraacetic Acid

12. Glycine, N,n'-1,2-cyclohexanediylbis[n-(carboxymethyl)-, Trans-

13. Unii-jd2bu42p20

14. Nsc-7339

15. Glycine, N,n'-1,2-cyclohexanediylbis(n-(carboxymethyl)-, Trans-

16. Nsc-529593

17. Einecs 236-308-9

18. Chelaton 4

19. Schembl93743

20. Dtxsid10889383

21. Fckypqbahloojq-nxezzachsa-n

22. Ac-2121

23. Fs-3809

24. Hy-45290

25. Pd157952

26. Cs-0145636

27. Cyclohexane-1,2-diaminetetraacetic Acid, Trans

28. E79142

29. Cyclohexanediamine Tetraacetic Acid [inci]

30. W-108304

31. Q27281446

32. Cyclohexane-1,2-diamine-n,n,n',n'-tetraacetic Acid, Trans-

33. Trans-1,2-diaminocyclohexane-n,n,n',n'-tetracetic Acid Monohydrate

34. Trans-(+/-)-n,n'-1,2-cyclohexanediylbis(n-(carboxymethyl)glycine)

35. 2,2',2'',2'''-((1r,2r)-cyclohexane-1,2-diylbis(azanetriyl))tetraacetic Acid

36. 2,2',2'',2'''-(1r, 2r)-rel-(cyclohexane-1,2-diylbis(azanetriyl))tetraacetic Acid Hydrate

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂N₂O₈
Molecular Weight	346.33 g/mol
XLogP3	-4.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	156
Heavy Atom Count	24
Formal Charge	0
Complexity	419
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Glycine, N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, Rel-

Glycine, N,N'-(1R,2R)-1,2-cyclohexanediylbis[N-(carboxymethyl)-, rel-

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