Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Ethacrynic Acid

Graphical representations:


View large 3D structure

Molecular Formula: C13H12O4Cl2

Natural Isotopic Abundance Mass: 303.1379800000

Mono-Isotopic Molecular Masses:

  • C12N14: 302.011264294
  • C13N14: 315.054877185
  • C12N15: 302.011264294
  • C13N15: 315.054877185

InChI string: 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)

IUPAC: 2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid

PubChem Compound (CID): 3278
KEGG Compound ID: C06983
CAS Registry number: 58-54-8 6500-81-8
NSC: 85791
EINECS: 200-384-1
HSDB: 2136
CCRIS: 4638
PDB Compound ID: EAA

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,