TRA
Summary
| Name: | ACONITATE ION |
| Formula: | C6 H3 O6 |
| Formal charge: | -3 |
| Formula weight: | 171.084 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1E)-prop-1-ene-1,2,3-tricarboxylate |
| OpenEye OEToolkits | 1.5.0 | (E)-prop-1-ene-1,2,3-tricarboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-]C(=O)CC(=C\C([O-])=O)/C(=O)[O-] |
| SMILES_CANONICAL | CACTVS | 3.341 | [O-]C(=O)C\C(=C/C([O-])=O)C([O-])=O |
| SMILES | CACTVS | 3.341 | [O-]C(=O)CC(=CC([O-])=O)C([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(/C(=C\C(=O)[O-])/C(=O)[O-])C(=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(C(=CC(=O)[O-])C(=O)[O-])C(=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C6H6O6/c7-4(8)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,7,8)(H,9,10)(H,11,12)/p-3/b3-1+ |
| InChIKey | InChI | 1.03 | GTZCVFVGUGFEME-HNQUOIGGSA-K |
