| SpectraBase Spectrum ID |
7AMJoJb7t67 |
| Name |
Ethacrynic acid |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
58-54-8
6500-81-8 |
| Comments |
saturated N/A ethacrynic acid - vendor: Merk L588508-0-43; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz
(Data collected by Madison Metabolomics Consortium) |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C13H12Cl2O4 |
| IUPAC Name |
2-[2,3-dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid; 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]ethanoic acid; 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid; 2-[2,3-dichloro-4-(2-methylene-1-oxo-butyl)phenoxy]acetic acid; 2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid |
| InChI |
InChI=1S/C13H12Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5H,2-3,6H2,1H3,(H,16,17) |
| InChIKey |
AVOLMBLBETYQHX-UHFFFAOYSA-N |
| KEGG Compound ID |
C00313 |
| PubChem Compound ID |
3278 |
| SMILES |
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl |
| Source File Reference |
bmse000134 |
