I3C
Summary
| Name: | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid |
| Synonyms: | 5-Amino-2,4,6-triiodoisophthalic acid |
| Formula: | C8 H4 I3 N O4 |
| Formal charge: | 0 |
| Formula weight: | 558.835 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid |
| OpenEye OEToolkits | 1.5.0 | 5-amino-2,4,6-triiodo-benzene-1,3-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Ic1c(C(=O)O)c(I)c(c(I)c1N)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I |
| SMILES | CACTVS | 3.341 | Nc1c(I)c(C(O)=O)c(I)c(C(O)=O)c1I |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1(c(c(c(c(c1I)N)I)C(=O)O)I)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16) |
| InChIKey | InChI | 1.03 | JEZJSNULLBSYHV-UHFFFAOYSA-N |
