Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52013
Common Name:	2,4-dichlorobenzoic acid
Systematic Name:	2,4-dichlorobenzoic acid
RefMet Name:	2,4-Dichlorobenzoic acid
Synonyms:	[PubChem Synonyms]
Exact Mass:	189.9588 (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:	C7H4Cl2O2
InChIKey:	ATCRIUVQKHMXSH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Dichlorobenzoic acids [C0002611]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1Cl)Cl)C(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5787
CHEBI ID:	30748
BMRB ID:	bmse000672
Natural Products Atlas ID:	NP001349
NP-MRD ID(NMR):	NP0002843
Plant Metabolite Hub(Pmhub):	MS000009563

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