RefMet Compound Details

RefMet IDRM0137129
MW structure66939 (View MW Metabolite Database details)
RefMet name4-Nitrobenzoic acid
Systematic name4-nitrobenzoic acid
SMILESc1cc(ccc1C(=O)O)[N+](=O)[O-]   Run Tanimoto similarity search (with similarity coefficient >=0.6)
Exact mass167.021859 (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
FormulaC7H5NO4View other entries in RefMet with this formula
InChIInChI=1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
InChIKeyOTLNPYWUJOZPPA-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzenes
Sub ClassBenzoic acids
Pubchem CID6108
ChEBI ID262350
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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