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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL418971
CHEMBL418971
Compound Name BISPHENOL A
ChEMBL Synonyms BISPHENOL A
Max Phase 0
Trade Names
Molecular Formula C15H16O2

Additional synonyms for CHEMBL418971 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
Standard InChI InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)1 ...
Download InChI
Standard InChI Key IISBACLAFKSPIT-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL418971

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
228.3 228.115 3.78 2 40.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.29 - 3.64 3.64 2 17 0.82

Structural Alerts

There are no structural alerts for CHEMBL418971

Compound Cross References

ChemSpider ChemSpider:IISBACLAFKSPIT-UHFFFAOYSA-N
PubChem SID: 124890224 SID: 144210190 SID: 144214049 SID: 17389142 SID: 17390010 SID: 26752849 SID: 49718108 SID: 92277586
Wikipedia Bisphenol_A

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL418971



ACToR 137885-53-1 80-05-7 27100-33-0
Atlas bisphenol A
BindingDB 29608
ChEBI 33216
DrugBank DB06973
eMolecules 475094
EPA CompTox Dashboard DTXSID7020182
FDA SRS MLT3645I99
Guide to Pharmacology 7865
Human Metabolome Database HMDB32133
IBM Patent System 3190DC5879D69F00264FB0733FF75EBE
KEGG Ligand C13624
LINCS LSM-37080
Mcule MCULE-1016303245
MolPort MolPort-000-478-161
Nikkaji J3.531I
NMRShiftDB 20096923
PDBe 2OH
PubChem 6623
PubChem: Drugs of the Future 125299300
PubChem: Thomson Pharma 15220620
SureChEMBL SCHEMBL15062
ZINC ZINC00056434

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IISBACLAFKSPIT-UHFFFAOYSA-N spacer
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