Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49669
Common Name:	p-dichlorobenzene
Systematic Name:	1,4-dichlorobenzene
RefMet Name:	p-Dichlorobenzene
Synonyms:	[PubChem Synonyms]
Exact Mass:	145.9690 (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:	C6H4Cl2
InChIKey:	OCJBOOLMMGQPQU-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Halobenzenes [C0000035]
ClassyFire direct parent:	Dichlorobenzenes [C0002564]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4685
CHEBI ID:	28618
HMDB ID:	HMDB0041971
KEGG ID:	C07092
Chemspider ID:	13866817
MetaCyc ID:	14-DICHLOROBENZENE
Plant Metabolite Hub(Pmhub):	MS000019451

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