RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet IDRM0050341
RefMet nameBisphenol A
Systematic name4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
SynonymsPubChem Synonyms
Exact mass228.115030 (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
FormulaC15H16O2View other entries in RefMet with this formula
Molecular descriptors
Molfile45282 (Download molfile/View MW Metabolite Database details)
InChIInChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3
InChIKeyIISBACLAFKSPIT-UHFFFAOYSA-NView other enantiomers/diastereomers of this metabolite in RefMet
SMILESCC(C)(c1ccc(cc1)O)c1ccc(cc1)O
Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super ClassBenzenoids
Main ClassBenzenes
Sub ClassBisphenols
Distribution of Bisphenol A in NMDR studies
SpeciesPlot Species distribution
Sample sourcePlot Sample source(tissue) distribution
StudiesNMDR Studies reporting Bisphenol A
External Links
Pubchem CID6623
ChEBI ID33216
KEGG IDC13624
HMDB IDHMDB0032133
Chemspider ID6371
EPA CompToxDTXCID30182
Spectral data for Bisphenol A standards
MassBank(EU)View MS spectra
Structural annotation level
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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