203806-08-0
C₁₀H₁₆N₂O₈·304.320 g/mol·CID 16213435
IUPAC: 2-[[2-[bis[carboxy(dideuterio)methyl]amino]-1,1,2,2-tetradeuterioethyl]-[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid
Also known as: Ethylenediaminetetraacetic-d12 acid, EDTA-d12, 2-[[2-[bis[carboxy(dideuterio)methyl]amino]-1,1,2,2-tetradeuterioethyl]-[carboxy(dideuterio)methyl]amino]-2,2-dideuterioacetic acid, C10H16N2O8, Glycine-2,2-d2, N,N'-(1,2-ethanediyl-1,1,2,2-d4)bis[N-(carboxymethyl-d2)- (9CI, ACI); N,N'-(1,2-Ethanediyl-1,1,2,2-d4)bis[N-(carboxymethyl-d2)glycine-2,2-d2] (ACI) (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
304.320g/mol
Exact Mass
304.165986Da
Monoisotopic Mass
304.165986Da
XLogP
-5.9
Polar Surface Area
156.0Ų
Complexity
315
Formal Charge
0
H-Bond Donors
4
H-Bond Acceptors
10
Rotatable Bonds
11
Heavy Atoms
20
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 304.3 g/mol
MW ≤ 500
✓ -5.9
LogP ≤ 5
✓ 4
H-bond donors ≤ 5
✓ 10
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/i1D2,2D2,3D2,4D2,5D2,6D2
Isomers8 compounds with formula C₁₀H₁₆N₂O₈
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 6049 · 292.2 g/mol
(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
CID 497266 · 292.2 g/mol
2-[2-[carboxylatomethyl(carboxymethyl)azaniumyl]ethyl-(carboxymethyl)azaniumyl]acetate
CID 5232305 · 292.2 g/mol
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron
CID 173165358 · 292.2 g/mol
2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid
CID 123395 · 292.2 g/mol
deuterio 2-[2-[bis(2-deuteriooxy-2-oxoethyl)amino]ethyl-(2-deuteriooxy-2-oxoethyl)amino]acetate
CID 16217600 · 296.3 g/mol
[acetyloxy-[2-(diacetyloxyamino)ethyl]amino] acetate
CID 14094985 · 292.2 g/mol
2-[2-aminoethyl(1,2-dicarboxyethyl)amino]butanedioic acid
CID 15375363 · 292.2 g/mol