Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43338
Common Name:	Miconazole
Systematic Name:	1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]-1H-imidazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	413.9860 (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:	C18H14Cl4N2O
InChIKey:	BYBLEWFAAKGYCD-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzylethers [C0002542]
ClassyFire direct parent:	Benzylethers [C0002542]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(cc(c1COC(Cn1ccnc1)c1ccc(cc1Cl)Cl)Cl)Cl
Studies:	-

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	4189
CHEBI ID:	6923
HMDB ID:	HMDB0015242
KEGG ID:	C08070
Chemspider ID:	4044
BMRB ID:	bmse000924
MetaCyc ID:	CPD-4501
EPA CompTox DB:	DTXCID803319
Plant Metabolite Hub(Pmhub):	MS000001331

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