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 |