Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49541
Common Name:	2,4-dichlorophenoxyacetic acid
Systematic Name:	2-(2,4-dichlorophenoxy)acetic acid
RefMet Name:	2,4-Dichlorophenoxyacetic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	219.9694 (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:	C8H6Cl2O3
InChIKey:	OVSKIKFHRZPJSS-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]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(cc1Cl)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:	1486
CHEBI ID:	28854
HMDB ID:	HMDB0041797
KEGG ID:	C03664
Chemspider ID:	1441
Plant Metabolite Hub(Pmhub):	MS000001121

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	3
van der Waals Molecular volume:	169.93 Å3 molecule-1
Toplogical Polar Sufrace Area:	46.53 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	2.74
Molar Refractivity:	50.08
Fraction sp3 Carbons:	0.12
sp3 Carbons:	1

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