| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | [OH2][V+4]1(O)([OH2])(=O)[O-]C2=C(CC)N(C)C=CC2=O1 |
| InChI | InChI | 1.06 | InChI=1S/C8H11NO2.3H2O.O.V/c1-3-6-8(11)7(10)4-5-9(6)2;;;;;/h4-5,11H,3H2,1-2H3;3*1H2;;/q;;;;;+5/p-2 |
| InChIKey | InChI | 1.06 | ZUKORQPKPICXNI-UHFFFAOYSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | O.O.O.CCC1=C([O-])C(=O)C=CN1C.O=[V+4] |
| SMILES | CACTVS | 3.385 | O.O.O.CCC1=C([O-])C(=O)C=CN1C.O=[V+4] |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCC1=C2C(=O[V+4](=O)([O-]2)([OH2])([OH2])[O])C=CN1C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC1=C2C(=O[V+4](=O)([O-]2)([OH2])([OH2])[O])C=CN1C |
