RefMet Compound Details

RefMet IDRM0027442
MW structure74847 (View MW Metabolite Database details)
RefMet namePCB180
Systematic name1,2,3,4-tetrachloro-5-(2,4,5-trichlorophenyl)benzene
SMILESc1c(c2cc(c(c(c2Cl)Cl)Cl)Cl)c(cc(c1Cl)Cl)Cl   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass391.805446 (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
FormulaC12H3Cl7View other entries in RefMet with this formula
InChIInChI=1S/C12H3Cl7/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3H
InChIKeyWBHQEUPUMONIKF-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBisphenyls
Sub ClassPolychlorinated biphenyls
Pubchem CID37036
ChEBI ID165220
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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