IO3
Summary
| Name: | IOPHENOXIC ACID |
| Formula: | C11 H11 I3 O3 |
| Formal charge: | 0 |
| Formula weight: | 571.917 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-(3-hydroxy-2,4,6-triiodobenzyl)butanoic acid |
| OpenEye OEToolkits | 1.7.0 | (2S)-2-[(3-hydroxy-2,4,6-triiodo-phenyl)methyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Ic1c(c(I)c(O)c(I)c1)CC(C(=O)O)CC |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(O)=O |
| SMILES | CACTVS | 3.370 | CC[CH](Cc1c(I)cc(I)c(O)c1I)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@@H](Cc1c(cc(c(c1I)O)I)I)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(Cc1c(cc(c(c1I)O)I)I)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | GOIQOQCNFWYSTQ-YFKPBYRVSA-N |
