4KL
Summary
| Name: | Xanthuric acid |
| Synonyms: | Xanthurenate 8-Hydroxykynurenic acid; 4,8-Dihydroxyquinaldic acid |
| Formula: | C10 H7 N O4 |
| Formal charge: | 0 |
| Formula weight: | 205.167 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4,8-dihydroxyquinoline-2-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 4,8-bis(oxidanyl)quinoline-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1cc(C(O)=O)nc2c1cccc2O |
| InChI | InChI | 1.03 | InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) |
| InChIKey | InChI | 1.03 | FBZONXHGGPHHIY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc(O)c2cccc(O)c2n1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc(O)c2cccc(O)c2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc(nc2c(c1)O)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2c(cc(nc2c(c1)O)C(=O)O)O |
