RefMet Compound Details

RefMet IDRM0002547
MW structure199704 (View MW Metabolite Database details)
RefMet name4-Hydroxychlorothalonil
Systematic name2,4,5-trichloro-6-hydroxy-benzene-1,3-dicarbonitrile
SMILESC(#N)c1c(c(C#N)c(c(c1Cl)Cl)O)Cl   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass245.915447 (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
FormulaC8HCl3N2OView other entries in RefMet with this formula
InChI
InChIKeyMDQKYGOECVSPIW-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzenes
Sub ClassOther benzenes
Pubchem CID34217
ChEBI ID133542
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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