Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	152601
Common Name:	Dichlorophen
Systematic Name:	4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
Synonyms:	2,2'-Methylenebis(4-chlorophenol); Dichlorophen; Dichlorophene; Dichlorophenum; Diclorofeno [PubChem Synonyms]
Exact Mass:	268.0058 (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:	C13H10Cl2O2
InChIKey:	MDNWOSOZYLHTCG-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(c(Cc2cc(ccc2O)Cl)cc1Cl)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	3037
CHEBI ID:	34689
HMDB ID:	HMDB0251200
Drugbank ID:	DB11396
CHEMBL ID:	CHEMBL33845
Plant Metabolite Hub(Pmhub):	MS000002569

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