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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL111507
CHEMBL111507
Compound Name
ChEMBL Synonyms 2,6-Dibromo-Phenol
Max Phase 0
Trade Names
Molecular Formula C6H4Br2O

Additional synonyms for CHEMBL111507 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(Br)cccc1Br
Standard InChI InChI=1S/C6H4Br2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
Standard InChI Key SSIZLKDLDKIHEV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL111507

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
251.9 249.8629 2.92 0 20.23 NEUTRAL


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
6.89 - 3.27 2.64 1 9 0.75

Structural Alerts

There are 2 structural alerts for CHEMBL111507. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SSIZLKDLDKIHEV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL111507



ACToR 608-33-3
BindingDB 50150789
Brenda 21770
ChEBI 19391
ChemicalBook CB1209831
eMolecules 492037
EPA CompTox Dashboard DTXSID0060561
FDA SRS 27MIP05EAV
Human Metabolome Database HMDB0032080
IBM Patent System CEF6E257D00DB2079AC72E23E55775D5
KEGG Ligand C16247
Mcule MCULE-3282492293
Metabolights MTBLC19391
MolPort MolPort-001-759-964
Nikkaji J28.698B
NMRShiftDB 20040752
PDBe 94N
PubChem 11847
PubChem: Thomson Pharma 16108503
SureChEMBL SCHEMBL416446
ZINC ZINC000000334875

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