Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	45277
Common Name:	Clofenotane
Systematic Name:	1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene
RefMet Name:	Clofenotane
Synonyms:	[PubChem Synonyms]
Exact Mass:	351.9147 (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:	C14H9Cl5
InChIKey:	YVGGHNCTFXOJCH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylmethanes [C0000369]
ClassyFire direct parent:	Diphenylmethanes [C0000369]
MoNA MS spectra:	View MS spectra
SMILES:	c1cc(ccc1C(c1ccc(cc1)Cl)C(Cl)(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:	3036
CHEBI ID:	16130
HMDB ID:	HMDB0032127
KEGG ID:	C04623
Chemspider ID:	2928
BMRB ID:	bmse000634
MetaCyc ID:	CPD-43
Plant Metabolite Hub(Pmhub):	MS000018428

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