3JL
Summary
| Name: | 3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid |
| Synonyms: | 3-carboxypropyl-phthalic acid |
| Formula: | C12 H12 O6 |
| Formal charge: | 0 |
| Formula weight: | 252.22 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 3-(4-oxidanyl-4-oxidanylidene-butyl)phthalic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cccc(c1C(=O)O)CCCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H12O6/c13-9(14)6-2-4-7-3-1-5-8(11(15)16)10(7)12(17)18/h1,3,5H,2,4,6H2,(H,13,14)(H,15,16)(H,17,18) |
| InChIKey | InChI | 1.03 | IPHJRPHIMBNGTQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCc1cccc(C(O)=O)c1C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCCc1cccc(C(O)=O)c1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)C(=O)O)C(=O)O)CCCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(c(c(c1)C(=O)O)C(=O)O)CCCC(=O)O |
