Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67663
Common Name:	CHLORONEB
Systematic Name:	1,4-dichloro-2,5-dimethoxy-benzene
RefMet Name:	Chloroneb
Synonyms:	Demosan; 1,4-Dichloro-2,5-dimethoxybenzene; Tersan SP; Tersan-SP [PubChem Synonyms]
Exact Mass:	205.9901 (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:	C8H8Cl2O2
InChIKey:	PFIADAMVCJPXSF-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Methoxybenzenes [C0004113]
ClassyFire direct parent:	Dimethoxybenzenes [C0004111]
Massbank MS spectra:	View MS spectra
SMILES:	COc1cc(c(cc1Cl)OC)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	17581
CHEBI ID:	3628
KEGG ID:	C11252
EPA CompTox DB:	DTXCID704793
Plant Metabolite Hub(Pmhub):	MS000022192

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