RefMet Compound Details

MW structure74829 (View MW Metabolite Database details)
RefMet nameHexachlorobenzene
Systematic name1,2,3,4,5,6-hexachlorobenzene
SMILESc1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass281.813118 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC6Cl6View other entries in RefMet with this formula
InChIInChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
InChIKeyCKAPSXZOOQJIBF-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassHalobenzenes
Sub ClassChlorobenzenes
Pubchem CID8370
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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