bisphenol A   

GtoPdb Ligand ID: 7865

Synonyms: BPA
Compound class: Synthetic organic
Comment: Bisphenol A acts as an estrogen mimic [3-4] and may also have anti-androgenic activity [1].
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key IISBACLAFKSPIT-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
Synonyms
BPA
Database Links
CAS Registry No. 80-05-7
ChEMBL Ligand CHEMBL418971
DrugBank Ligand DB06973
GtoPdb PubChem SID 223366195
NURSA Ligand 10.1621/U53C7ZG6JE
PubChem CID 6623
RCSB PDB Ligand 2OH
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Wikipedia Bisphenol A