bisphenol A   Click here for help

GtoPdb Ligand ID: 7865

Synonyms: BPA
PDB Ligand
Compound class: Synthetic organic
Comment: Bisphenol A acts as an estrogen mimic [3-4] and may also have anti-androgenic activity [1].
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 0
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 40.46
Molecular weight 228.12
XLogP 4.52
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CC(c1ccc(cc1)O)(c1ccc(cc1)O)C
Isomeric SMILES CC(c1ccc(cc1)O)(c1ccc(cc1)O)C
InChI InChI=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
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel