IUPAC name
gadolinium(3+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl}({2-[bis(carboxylatomethyl)amino]ethyl})amino)acetate
SMILES
[Na+].[Na+].[Gd+3].CCOC1=CC=C(CC(CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)N(CC([O-])=O)CC([O-])=O)C=C1
Compound class
Contrast Media; Diagnostic Agents; Paramagnetic Contrast Media; Magnetic Resonance Imaging Contrast Media;
Therapeutic area
Gadoxetate is used as a contrast medium for magnetic resonance imaging (MRI) to detect and characterize lesions in the liver.
Common name
Gadoxetate
IUPAC name
gadolinium(3+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl}({2-[bis(carboxylatomethyl)amino]ethyl})amino)acetate
SMILES
[Na+].[Na+].[Gd+3].CCOC1=CC=C(CC(CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O)N(CC([O-])=O)CC([O-])=O)C=C1
INCHI
InChI=1S/C23H33N3O11.Gd.2Na/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32;;;/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);;;/q;+3;2*+1/p-5
FORMULA
C23H28GdN3Na2O11
Common name
Gadoxetate
IUPAC name
gadolinium(3+) ion disodium 2-({2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl}({2-[bis(carboxylatomethyl)amino]ethyl})amino)acetate
Molecular weight
522.482
clogP
0.450
clogS
-3.823
HBond Acceptor
14
HBond Donor
0
Total Polar Surface Area
219.6
Number of Rings
1
Rotatable Bond
20
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00073 | N-ethylpropan-1-amine |
|
N(CCC)CC | 0.0086 |
| FDBF00193 | propylbenzene |
|
C(c1ccccc1)CC | 0.0186 |
| FDBF00450 | 2-[ethyl(methyl)amino]acetic acid |
|
C(C(=O)O)N(C)CC | 0.0014 |
| FDBF00911 | 1-ethoxy-4-methyl-benzene |
|
O(c1ccc(cc1)C)CC | 0.0031 |
| FDBF03771 | 1-ethoxy-4-ethyl-benzene |
|
CCc1ccc(cc1)OCC | 0.0010 |
