RefMet Compound Details

MW structure87213 (View MW Metabolite Database details)
RefMet namebis(2-Ethylhexyl)phthalic acid
SMILESCCCCC(Cc1ccc(c(c1CC(CCCC)CC)C(O)=O)C(O)=O)CC
Exact mass390.277010 (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
FormulaC24H38O4View other entries in RefMet with this formula
InChIInChI=1S/C24H38O4/c1-5-9-11-17(7-3)15-19-13-14-20(23(25)26)22(24(27)28)21(19)16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3,
(H,25,26)(H,27,28)
InChIKeyXZYRJVLKSRQAGD-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassBenzenoids
Main ClassBenzoic acids
Sub ClassBenzoic acids
Pubchem CID19752116
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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