Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Ethacrynic Acid

Graphical representations:

Ethacrynic acid image

View large 3D structure

Molecular Formula: C13 H12 O4 Cl2

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)

isomeric and canonical SMILES: CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl

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

IUPAC traditional
2-[2,3-dichloro-4-(2-ethylacryloyl)phenoxy]acetic acid

2-[2,3-dichloro-4-(2-methylene-1-oxo-butyl)phenoxy]acetic acid

IUPAC openeye
2-[2,3-dichloro-4-(2-methylenebutanoyl)phenoxy]acetic acid

IUPAC systematic
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]ethanoic acid

PubChem Substance (SID):   85164965   148872   9197
PubChem Compound (CID):   3278
KEGG: Compound ID   C06983
CAS Registry IDs:   58-54-8   6500-81-8
PDB Chemical Component   EAA
Miscellaneous Databases and IDs:   NSC 85791   EINECS 200-384-1   HSDB 2136   CCRIS 4638

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,