Table 4.

Bifunctional Chelating Agents (BFCAs).

BFCA	Radionuclide Compatibility	HOMO–LUMO a	LogKML b	References
DOTA	111In,  86/90Y, 44/47Sc, 212/213Bi,  68Ga, and 177Lu.	NA	23.9 (111In); 24.4 (86/90Y); 27.0 (44/47Sc); 30.30 (212/213Bi); 21.3 (68Ga); 25.41 (177Lu)	[109,110,111,112,113]
TCMC	203Pb and 212Pb	NA	> 19	[109,114,115,116,117,118,119,120,121]
DOTATATE	68Ga, 111In, 90Y, and 177Lu	NA	23.9 (111In); 24.4 (90Y); 21.3 (68Ga); 25.41 (177Lu)	[109,110,122]
DOTATOC	111In and 90Y	NA	NA	[123]
DOTANOC	177Lu	NA	NA	[122,123,124,125]
DTPA	111In, 90Y, 177Lu, 64Cu, and 68Ga	NA	29.5 (111In); 25.5 (68Ga); 21.4 (64Cu); 22.6 (177Lu)	[105,106,109,126]
1B4M-DTPA	111In and 90Y	NA	NA	[127,128,129]
CHX-A”-DTPA	111In, 90Y, 177Lu, and 212/213Bi	NA	NA	[103,130,131,132,133]
NOTA	68Ga and 64Cu	NA	31.0 (68Ga); 21.6 (64Cu)	[109,134,135,136,137,138,139]
NODAGA	64Cu	NA	>19.9	[140,141]
NODASA	68Ga and 111In	NA	30.9	[142,143]
NETA	177Lu, 90Y, and 205/206Bi	NA	NA	[144,145,146]
TETA	64Cu	NA	21.9	[109,147,148,149,150]
CB-TE2A	64Cu	NA	NA	[105,109,151,152,153,154]
H2dedpa	68Ga	NA	28.1	[155,156,157,158,159]
H4octapa	111In and 177Lu	NA	28.8 (111In); 20.1 (177Lu)	[160,161]
H2CHXdedpa	67Ga and 111In	NA	28.11	[115,162]
H4CXHoctapa	67Ga and 111In	NA	27.16	[163,164]
HYNIC	99mTc and 186Re	NA	NA	[165,166,167]
EDDA/HYNIC-TOC	99mTc and 111In	NA	NA	[168]
Sar bicyclic chelators	64Cu	NA	NA	[169,170,171,172,173]
T3,4BCPP	99mTc and 188Re	HOMO: −0.273 LUMO: −0.242 of 99mTc, HOMO: −0.273 LUMO: −0.243 of 188Re	NA	[174,175,176,177,178]
N(NOEt)2 isomers	99mTc	ΔHOMO–LUMO anti = 1.080 ΔHOMO–LUMO syn-exo = 1.240 ΔHOMO–LUMO syn-endo = 1.650	NA	[179,180,181]
HBED-CC	99mTc and 68Ga	(99m-Tc) ΔLUMO–HOMO = 4.917	38.5	[109,182,183]
PCTA-NCS	177Lu	NA	NA	[184,185,186]
MANOTA	64Cu	NA	NA	[187]
THP	68Ga	NA	14.2	[188,189,190,191,192]
DFO, DFO*, and DFOcyclo*	89Zr	NA	NA	[193,194,195,196]

^a = the lower HOMO–LUMO energy gap, compound less stable. ^b = high thermodynamic constant (LogK_ML > 18), compound more stable.