Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	47816
Common Name:	2,2',3,4,4',5',6-Heptabromodiphenyl ether
Systematic Name:	1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)benzene
RefMet Name:	2,2',3,4,4',5',6-Heptabromodiphenyl ether
Synonyms:	[PubChem Synonyms]
Exact Mass:	715.4468 (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:	C12H3Br7O
InChIKey:	ILPSCQCLBHQUEM-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Diphenylethers [C0004155]
ClassyFire direct parent:	Bromodiphenyl ethers [C0001845]
SMILES:	c1c(c(cc(c1Br)Oc1c(cc(c(c1Br)Br)Br)Br)Br)Br
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	15509899
HMDB ID:	HMDB0037546
KEGG ID:	C18140
Chemspider ID:	21170701
EPA CompTox DB:	DTXCID2031291
Plant Metabolite Hub(Pmhub):	MS000026394

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