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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL229975
CHEMBL229975
Compound Name
ChEMBL Synonyms 2,2',3,3',4,4',5,5',6,6' Decabromodiphenylether
Max Phase 0
Trade Names
Molecular Formula C12Br10O

Additional synonyms for CHEMBL229975 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br
Standard InChI InChI=1S/C12Br10O/c13-1-3(15)7(19)11(8(20)4(1)16)23-12-9(21) ...
Download InChI
Standard InChI Key WHHGLZMJPXIBIX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL229975

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
959.2 949.1783 10.87 2 9.23 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 0 2 1 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 9.45 9.45 2 23 0.22

Structural Alerts

There are 8 structural alerts for CHEMBL229975. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WHHGLZMJPXIBIX-UHFFFAOYSA-N
Wikipedia Decabromodiphenyl_ether

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL229975



ACToR 1163-19-5 109945-70-2
ChEBI 82436
eMolecules 487267
EPA CompTox Dashboard DTXSID9020376
FDA SRS N80BQ29A0H
IBM Patent System FF6657296EBA7394BAF23216BF0F7F99
KEGG Ligand C19383
Mcule MCULE-1193062842
MolPort MolPort-001-757-235
Nikkaji J2.127J
PubChem 14410
PubChem: Thomson Pharma 14792036
SureChEMBL SCHEMBL33901
ZINC ZINC000150339491

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