| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C16H18N2O6/c1-8(2)5-9-6-11-10(3-4-13(19)20)15(16(21)22)17-14(11)12(7-9)18(23)24/h6-8,17H,3-5H2,1-2H3,(H,19,20)(H,21,22) |
| InChIKey | InChI | 1.03 | YDOJXMQPAVTJEP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)Cc1cc2c(CCC(O)=O)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)Cc1cc2c(CCC(O)=O)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)Cc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)Cc1cc2c(c([nH]c2c(c1)[N+](=O)[O-])C(=O)O)CCC(=O)O |
