7P2
Summary
| Name: | 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid |
| Formula: | C18 H20 N O8 P |
| Formal charge: | 0 |
| Formula weight: | 409.327 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(2-carboxyphenyl)amino]-5-(4-phosphonobutoxy)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCCP(O)(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H20NO8P/c20-17(21)13-5-1-2-6-15(13)19-16-8-7-12(11-14(16)18(22)23)27-9-3-4-10-28(24,25)26/h1-2,5-8,11,19H,3-4,9-10H2,(H,20,21)(H,22,23)(H2,24,25,26) |
| InChIKey | InChI | 1.03 | VJUHVFNGPLDDFZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccccc1Nc2ccc(OCCCC[P](O)(O)=O)cc2C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccccc1Nc2ccc(OCCCC[P](O)(O)=O)cc2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCCP(=O)(O)O |
