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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL220087
CHEMBL220087
Compound Name
ChEMBL Synonyms 2,4,6-Tribromophenol
Max Phase 0
Trade Names
Molecular Formula C6H3Br3O

Additional synonyms for CHEMBL220087 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(Br)cc(Br)cc1Br
Standard InChI InChI=1S/C6H3Br3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
Standard InChI Key BSWWXRFVMJHFBN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL220087

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
330.8 327.7734 3.68 0 20.23 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 1 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.34 - 4.4 3.31 1 10 0.77

Structural Alerts

There are 2 structural alerts for CHEMBL220087. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BSWWXRFVMJHFBN-UHFFFAOYSA-N
PubChem SID: 144204649 SID: 144208471 SID: 144213289 SID: 170466870 SID: 17389588 SID: 26752930 SID: 56463483
Wikipedia 2,4,6-Tribromophenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL220087



ACToR 118-79-6
Brenda 4945 36629
ChEBI 47696
ChemicalBook CB6852902
DrugBank DB02417
eMolecules 481230
EPA CompTox Dashboard DTXSID6021959
FDA SRS YS6K3EU393
Human Metabolome Database HMDB0029642
IBM Patent System 843825B76C47A09A0AAA26FDFE5AF5AB
KEGG Ligand C14454
Mcule MCULE-9995204022
Metabolights MTBLC47696
MolPort MolPort-003-926-373
Nikkaji J5.307D
NMRShiftDB 20044829
PDBe TBP
PubChem 1483
PubChem: Thomson Pharma 15904257
SureChEMBL SCHEMBL18224
ZINC ZINC000000388234

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