NQM
Summary
| Name: | (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid |
| Formula: | C7 H6 O7 |
| Formal charge: | 0 |
| Formula weight: | 202.118 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (~{E})-4-oxidanylidenebut-1-ene-1,2,4-tricarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C(CC(=C/C(O)=O)\C(O)=O)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h2H,1H2,(H,9,10)(H,11,12)(H,13,14)/b3-2+ |
| InChIKey | InChI | 1.03 | ODTDYYZJDQGKQT-NSCUHMNNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)\C=C(CC(=O)C(O)=O)\C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)C=C(CC(=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C(/C(=C\C(=O)O)/C(=O)O)C(=O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C(=CC(=O)O)C(=O)O)C(=O)C(=O)O |
