Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43173
Common Name:	Ethacrynic acid
Systematic Name:	2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetic acid
RefMet Name:	Ethacrynic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	302.0113 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C13H12Cl2O4
InChIKey:	AVOLMBLBETYQHX-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenoxyacetic acid derivatives [C0000417]
ClassyFire direct parent:	Phenoxyacetic acid derivatives [C0000417]
NP-MRD NMR spectra:	View NMR spectra
SMILES:	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3278
CHEBI ID:	4876
HMDB ID:	HMDB0015039
Chemspider ID:	3163
BMRB ID:	bmse000134
NP-MRD ID(NMR):	NP0002622
EPA CompTox DB:	DTXCID205257
Plant Metabolite Hub(Pmhub):	MS000001553

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y