3JM
Summary
| Name: | 3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid |
| Synonyms: | 3-carboxy-ethyl-phthalic acid |
| Formula: | C11 H10 O6 |
| Formal charge: | 0 |
| Formula weight: | 238.193 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2-carboxyethyl)benzene-1,2-dicarboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 3-(3-hydroxy-3-oxopropyl)phthalic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cccc(c1C(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H10O6/c12-8(13)5-4-6-2-1-3-7(10(14)15)9(6)11(16)17/h1-3H,4-5H2,(H,12,13)(H,14,15)(H,16,17) |
| InChIKey | InChI | 1.03 | KVTUASDNLLIPPQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCc1cccc(C(O)=O)c1C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCc1cccc(C(O)=O)c1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)C(=O)O)C(=O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)C(=O)O)C(=O)O)CCC(=O)O |
