XXP
Summary
| Name: | 2-KETO,5-NITRO,6-HYDROXY-3,5-HEXADIENOIC ACID |
| Formula: | C6 H5 N O6 |
| Formal charge: | 0 |
| Formula weight: | 187.107 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3Z,5E)-6-hydroxy-5-nitro-2-oxohexa-3,5-dienoic acid |
| OpenEye OEToolkits | 1.5.0 | (3Z,5E)-6-hydroxy-5-nitro-2-oxo-hexa-3,5-dienoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | [O-][N+](=O)C(/C=C\C(=O)C(=O)O)=C/O |
| SMILES_CANONICAL | CACTVS | 3.341 | O\C=C(/C=C\C(=O)C(O)=O)[N+]([O-])=O |
| SMILES | CACTVS | 3.341 | OC=C(C=CC(=O)C(O)=O)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C(=C/C(=O)C(=O)O)/C(=C\O)/[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | C(=CC(=O)C(=O)O)C(=CO)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C6H5NO6/c8-3-4(7(12)13)1-2-5(9)6(10)11/h1-3,8H,(H,10,11)/b2-1-,4-3+ |
| InChIKey | InChI | 1.03 | UDOBAQIWFWMQMT-BXTBVDPRSA-N |
