Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67562
Common Name:	Dichlorprop
Systematic Name:	2-(2,4-dichlorophenoxy)propanoic acid
RefMet Name:	Dichlorprop
Synonyms:	2-(2,4-Dichlorophenoxy)propionic acid; 2-(2,4-Dichlorophenoxy)propanoic acid; DICHLOROPROP; Hormatox; Polymone [PubChem Synonyms]
Exact Mass:	233.9850 (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:	C9H8Cl2O3
InChIKey:	MZHCENGPTKEIGP-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	2-phenoxypropionic acids [C0004676]
ClassyFire direct parent:	2-phenoxypropionic acids [C0004676]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C(=O)O)Oc1ccc(cc1Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	8427
CHEBI ID:	75370
HMDB ID:	HMDB0251202
KEGG ID:	C11020
EPA CompTox DB:	DTXCID20440
Plant Metabolite Hub(Pmhub):	MS000007233

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