RefMet Compound Details

MW structure74846 (View MW Metabolite Database details)
RefMet namePCB138
Systematic name1,2,3-trichloro-4-(2,4,5-trichlorophenyl)benzene
SMILESc1cc(c(c(c1c1cc(c(cc1Cl)Cl)Cl)Cl)Cl)Cl   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass357.844418 (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
FormulaC12H4Cl6View other entries in RefMet with this formula
InChIInChI=1S/C12H4Cl6/c13-7-2-1-5(11(17)12(7)18)6-3-9(15)10(16)4-8(6)14/h1-4H
InChIKeyRPUMZMSNLZHIGZ-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBisphenyls
Sub ClassPolychlorinated biphenyls
Pubchem CID37035
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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