HQ9
Summary
| Name: | 2-(6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl)ethanoic acid |
| Formula: | C8 H8 O4 |
| Formal charge: | 0 |
| Formula weight: | 168.147 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(6S)-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(6S)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CC1=CC(=O)C=CC1O |
| InChI | InChI | 1.03 | InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,7,10H,4H2,(H,11,12)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | SORMFPBLGIOKJT-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C=CC(=O)C=C1CC(O)=O |
| SMILES | CACTVS | 3.385 | O[CH]1C=CC(=O)C=C1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C1=CC(=O)C=C([C@H]1O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C1=CC(=O)C=C(C1O)CC(=O)O |
