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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL418971
CHEMBL418971
Compound Name BISPHENOL A
ChEMBL Synonyms
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

Structural Alerts

There are no structural alerts for CHEMBL418971

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

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
BindinDB 29608
ChEBI 33216
DrugBank DB06973
eMolecules 475094
FDA SRS MLT3645I99
Guide to Pharmacology 7865
Human Metabolome Database HMDB32133
IBM Patent System 3190DC5879D69F00264FB0733FF75EBE
IBM Patents US20090170984 US7485694 EP1569994B1 WO2007040973A1 EP0091036A2 US20100040857 US20080207812 US20060264582 US7796236 US20030190479 US20020182352 US20090246539 US5922499 EP1674503A1 US20040092670 EP1695822B1 US6355196 US7569259 US4360659 WO2006133170A1 US6984694 EP0603488B1 US5677359 US5455323 US5254158 US4877831 US7708858 US20080194756 EP1591837B1 WO2000052531A1 WO2009080940A1 EP0877014A2 EP1680466A1 US7078139 EP0256658A2 EP0500259A2 EP0305078B1 US20040019241 US5783355 EP0230741A2 US4029615 EP0857716A1 US20090226641 EP1496400B1 US6838165 US6372074 US20050129446 US6232435 WO2006045396A1 US3933730 EP1476482B1 WO2000037527A1 EP0258663A2 WO2004045823A1 US5106718 US5302646 US6016870 US4632956 US4778936 US6759506 EP0319197A2 US5585320 EP0880815B1 EP2097477A1 US20070231541 WO1998019219A1 US5726216 USRE36902 EP0234914A2 US20050049393 WO2004022849A1 US4086192 US6897277 US3945926 EP1063242A1 US4960956 EP1567577B1 US4705887 US20060228556 EP0057897A2 WO2010036452A2 EP2062268B1 EP1638958A1 US20090214853 US7538154 EP1647584A1 EP0841186A1 US20060058432 US3935053 US4198468 WO2002022531A1 WO1988008828A1 EP2123692A1 US20040180289 WO2001058984A1 EP0351648A2 US4110302 WO1999019368A2 US20060014919 US20100197850
KEGG Ligand C13624
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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