Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43646
Common Name:	Lofexidine
Systematic Name:	2-[1-(2,6-dichlorophenoxy)ethyl]-4,5-dihydro-1H-imidazole
Synonyms:	[PubChem Synonyms]
Exact Mass:	258.0327 (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:	C11H12Cl2N2O
InChIKey:	KSMAGQUYOIHWFS-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:	CC(C1=NCCN1)Oc1c(cccc1Cl)Cl
Studies:	-

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	30668
CHEBI ID:	51368
HMDB ID:	HMDB0015606
Chemspider ID:	28460
EPA CompTox DB:	DTXCID703221
Plant Metabolite Hub(Pmhub):	MS000008233

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