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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21485
CHEMBL21485
Compound Name PHENYLBORONIC ACID
ChEMBL Synonyms Phenylboronic Acid | Phenylboronic Acid Sodium Salt
Max Phase 0
Trade Names
Molecular Formula C6H7BO2

Additional synonyms for CHEMBL21485 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OB(O)c1ccccc1
Standard InChI InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
Standard InChI Key HXITXNWTGFUOAU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL21485

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
121.9 122.0539 - - - -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
- - - - - -


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - - - - - -0

Structural Alerts

There are no structural alerts for CHEMBL21485

Compound Cross References

ChemSpider ChemSpider:HXITXNWTGFUOAU-UHFFFAOYSA-N
Wikipedia Phenylboronic_acid

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21485



ACToR 98-80-6
BindingDB 26996
Brenda 2577 43808 14177 85386 85387 85384 44688
ChEBI 44923
ChemicalBook CB5323625
DrugBank DB01795
eMolecules 530468
EPA CompTox Dashboard DTXSID9059179
FDA SRS L12H7B02G5
IBM Patent System FEBF4443A054A135A0084FF8BBE2A92B
KEGG Ligand C16200
Mcule MCULE-4283108011
MolPort MolPort-000-140-840
Nikkaji J119.652I
NMRShiftDB 20027399
PDBe PBC
PubChem 66827
PubChem: Thomson Pharma 15321280
SureChEMBL SCHEMBL4453
ZINC ZINC000169743014

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