Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	49670
Common Name:	Pentachlorophenol
Systematic Name:	pentachlorophenol
RefMet Name:	Pentachlorophenol
Synonyms:	[PubChem Synonyms]
Exact Mass:	263.8470 (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:	C6HCl5O
InChIKey:	IZUPBVBPLAPZRR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Phenols [C0000134]
ClassyFire subclass:	Halophenols [C0002320]
ClassyFire direct parent:	P-chlorophenols [C0002772]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1(c(c(c(c(c1Cl)Cl)O)Cl)Cl)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	992
CHEBI ID:	17642
HMDB ID:	HMDB0041974
KEGG ID:	C02575
Chemspider ID:	967
BMRB ID:	bmse000697
NP-MRD ID(NMR):	NP0002857
EPA CompTox DB:	DTXCID701106
Plant Metabolite Hub(Pmhub):	MS000001883

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