3EB
Summary
| Name: | 3-(2-CARBOXYETHYL)BENZOIC ACID |
| Formula: | C10 H10 O4 |
| Formal charge: | 0 |
| Formula weight: | 194.184 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2-carboxyethyl)benzoic acid |
| OpenEye OEToolkits | 1.7.6 | 3-(3-hydroxy-3-oxopropyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cccc(c1)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H10O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-3,6H,4-5H2,(H,11,12)(H,13,14) |
| InChIKey | InChI | 1.03 | XUOCLOJWCPUKCS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)CCc1cccc(c1)C(O)=O |
| SMILES | CACTVS | 3.370 | OC(=O)CCc1cccc(c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)C(=O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)C(=O)O)CCC(=O)O |
