| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=[N+]([O-])c1ncc(COP(=O)(NCC)NCCBr)n1C |
| InChI | InChI | 1.06 | InChI=1S/C9H17BrN5O4P/c1-3-12-20(18,13-5-4-10)19-7-8-6-11-9(14(8)2)15(16)17/h6H,3-5,7H2,1-2H3,(H2,12,13,18)/t20-/m1/s1 |
| InChIKey | InChI | 1.06 | RYPKFJODYNGSJG-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCN[P@](=O)(NCCBr)OCc1cnc(n1C)[N+]([O-])=O |
| SMILES | CACTVS | 3.385 | CCN[P](=O)(NCCBr)OCc1cnc(n1C)[N+]([O-])=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCN[P@](=O)(NCCBr)OCc1cnc(n1C)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCNP(=O)(NCCBr)OCc1cnc(n1C)[N+](=O)[O-] |
