RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0036864
RefMet name	2,2',3,4,4',5',6-Heptabromodiphenyl ether
Systematic name	1,2,3,5-tetrabromo-4-(2,4,5-tribromophenoxy)benzene
Synonyms	PubChem Synonyms
Exact mass	715.446742 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C12H3Br7O	View other entries in RefMet with this formula
Molecular descriptors
Molfile	47816 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C12H3Br7O/c13-4-1-6(15)9(3-5(4)14)20-12-8(17)2-7(16)10(18)11(12)19/h1-3H
InChIKey	ILPSCQCLBHQUEM-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1c(c(cc(c1Br)Oc1c(cc(c(c1Br)Br)Br)Br)Br)Br Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Diarylethers
Sub Class	Bromodiphenyl ethers
Distribution of 2,2',3,4,4',5',6-Heptabromodiphenyl ether in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting 2,2',3,4,4',5',6-Heptabromodiphenyl ether
External Links
Pubchem CID	15509899
ChEBI ID	81537
KEGG ID	C18140
HMDB ID	HMDB0037546
Chemspider ID	21170701
EPA CompTox	DTXCID2031291
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)