RefMet Compound Details

MW structure37901 (View MW Metabolite Database details)
RefMet nameBenzoic acid
Systematic namebenzoic acid
SMILESOC(=O)c1ccccc1
Exact mass122.036780 (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
FormulaC7H6O2View other entries in RefMet with this formula
InChIInChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
InChIKeyWPYMKLBDIGXBTP-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzoic acids
Sub ClassBenzoic acids
Pubchem CID243
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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