Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52732
Common Name:	Triclosan
Systematic Name:	5-chloro-2-(2,4-dichlorophenoxy)phenol
RefMet Name:	Triclosan
Synonyms:	2,4,4'-Trichloro-2'-hydroxydiphenyl ether; 5-Chloro-2-(2,4-dichloro-phenoxy)-phenol [PubChem Synonyms]
Exact Mass:	287.9512 (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:	C12H7Cl3O2
InChIKey:	XEFQLINVKFYRCS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylethers [C0004155]
ClassyFire direct parent:	Diphenylethers [C0004155]
MoNA MS spectra:	View MS spectra
NP-MRD NMR spectra:	View NMR spectra
SMILES:	c1cc(c(cc1Cl)Cl)Oc1ccc(cc1O)Cl
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5564
CHEBI ID:	164200
HMDB ID:	HMDB0061385
MetaCyc ID:	CPD0-1227
Natural Products Atlas ID:	NP011823
NP-MRD ID(NMR):	NP0023876
EPA CompTox DB:	DTXCID3012498
Marine Natural Products DB:	CMNPD9397
Plant Metabolite Hub(Pmhub):	MS000002139

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