Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52709
Common Name:	2,4-DB
Systematic Name:	4-(2,4-dichlorophenoxy)butanoic acid
RefMet Name:	4-(2,4-dichlorophenoxy)butanoic acid
Synonyms:	2,4-D butyric acid; 4-(2,4-DB); gamma-(2,4-dichlorophenoxy)-butanoic acid; gamma-(2,4-dichlorophenoxy)-butyric acid; gamma-(2,4-dichlorophenoxy)butanoic acid; gamma-(2,4-dichlorophenoxy)butyric acid [PubChem Synonyms]
Exact Mass:	248.0007 (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:	C10H10Cl2O3
InChIKey:	YIVXMZJTEQBPQO-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Dichlorobenzenes [C0002564]
Massbank MS spectra:	View MS spectra
SMILES:	C(CC(=O)O)COc1ccc(cc1Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	1489
CHEBI ID:	73173
Plant Metabolite Hub(Pmhub):	MS000023705

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