HJ7
Summary
| Name: | (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid |
| Synonyms: | (3Z)-2-keto-4-carboxy-3-hexenedioate |
| Formula: | C7 H6 O7 |
| Formal charge: | 0 |
| Formula weight: | 202.118 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid |
| OpenEye OEToolkits | 2.0.6 | (~{Z})-4-oxidanylidenebut-2-ene-1,2,4-tricarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(\C=C(\CC(O)=O)C(O)=O)(=O)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C7H6O7/c8-4(7(13)14)1-3(6(11)12)2-5(9)10/h1H,2H2,(H,9,10)(H,11,12)(H,13,14)/b3-1- |
| InChIKey | InChI | 1.03 | POTZSFVTPSBXLW-IWQZZHSRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC(=C/C(=O)C(O)=O)/C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC(=CC(=O)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C(/C(=C/C(=O)C(=O)O)/C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(C(=CC(=O)C(=O)O)C(=O)O)C(=O)O |
