IUPAC name
N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILES
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
Compound class
Contrast Media; X-Ray Contrast Media, Iodinated; Watersoluble, Nephrotropic, Low Osmolar X-Ray Contrast Media;
Therapeutic area
Iohexol ia used in myelography, arthrography, nephroangiography, arteriography, and other radiographic procedures.
Common name
Iohexol
IUPAC name
N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide
SMILES
CC(=O)N(CC(O)CO)C1=C(I)C(C(=O)NCC(O)CO)=C(I)C(C(=O)NCC(O)CO)=C1I
INCHI
InChI=1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)
FORMULA
C19H26I3N3O9
Common name
Iohexol
IUPAC name
N1,N3-bis(2,3-dihydroxypropyl)-5-[N-(2,3-dihydroxypropyl)acetamido]-2,4,6-triiodobenzene-1,3-dicarboxamide
Molecular weight
821.138
clogP
2.118
clogS
-3.412
HBond Acceptor
9
HBond Donor
8
Total Polar Surface Area
199.89
Number of Rings
1
Rotatable Bond
13
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00003 | formamide |
|
C(=O)N | 0.1240 |
| FDBF00015 | acetamide |
|
NC(=O)C | 0.0460 |
| FDBF00027 | N-methylacetamide |
|
N(C(=O)C)C | 0.0175 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00043 | N-(2-hydroxyethyl)formamide |
|
C(CO)NC=O | 0.0065 |
| FDBF00065 | ethylene glycol |
|
C(O)CO | 0.0265 |
| FDBF00214 | (2R)-propane-1,2-diol |
|
CC(CO)O | 0.0100 |
| FDBF00330 | N-(2-hydroxyethyl)acetamide |
|
O=C(NCCO)C | 0.0024 |
