7P1
Summary
| Name: | 2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid |
| Formula: | C17 H18 N O8 P |
| Formal charge: | 0 |
| Formula weight: | 395.3 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 2-[(2-carboxyphenyl)amino]-5-(3-phosphonopropoxy)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(C(=O)O)ccccc1Nc2c(cc(cc2)OCCCP(O)(=O)O)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H18NO8P/c19-16(20)12-4-1-2-5-14(12)18-15-7-6-11(10-13(15)17(21)22)26-8-3-9-27(23,24)25/h1-2,4-7,10,18H,3,8-9H2,(H,19,20)(H,21,22)(H2,23,24,25) |
| InChIKey | InChI | 1.03 | NQOSCSDORDCLER-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccccc1Nc2ccc(OCCC[P](O)(O)=O)cc2C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccccc1Nc2ccc(OCCC[P](O)(O)=O)cc2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(c(c1)C(=O)O)Nc2ccc(cc2C(=O)O)OCCCP(=O)(O)O |
