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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1904600
CHEMBL1904600
Compound Name TRIS(2,3-DIBROMOPROPYL)PHOSPHATE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H15Br6O4P

Additional synonyms for CHEMBL1904600 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr
Standard InChI InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19 ...
Download InChI
Standard InChI Key PQYJRMFWJJONBO-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1904600

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
697.6 691.5808 5.62 12 44.76 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 2 4 0 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.71 3.71 0 20 0.2

Structural Alerts

There are 16 structural alerts for CHEMBL1904600. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PQYJRMFWJJONBO-UHFFFAOYSA-N
PubChem SID: 144208996 SID: 144213284 SID: 26757292

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1904600



ACToR 126-72-7
Atlas Tris(2,3-dibromopropyl)phosphate
ChEBI 82282
eMolecules 3715309
EPA CompTox Dashboard DTXSID5021413
IBM Patent System 052267B32748BCD0018F24A5D5A9819B
KEGG Ligand C19182
MolPort MolPort-005-932-543
Nikkaji J3.622F
NMRShiftDB 20200836
PubChem 31356
PubChem: Thomson Pharma 16458463
SureChEMBL SCHEMBL26576

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