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 |