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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1599022
CHEMBL1599022
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H12Br2N2

Additional synonyms for CHEMBL1599022 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Br-].[Br-].C1C[n+]2ccccc2c3cccc[n+]13
Standard InChI InChI=1S/C12H12N2.2BrH/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13 ...
Download InChI
Standard InChI Key ODPOAESBSUKMHD-UHFFFAOYSA-L

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1599022

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
184.2 184.1 2.96 0 7.76 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - -1.87 -1.87 2 14 0.56

Structural Alerts

There are 3 structural alerts for CHEMBL1599022. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ODPOAESBSUKMHD-UHFFFAOYSA-L
PubChem SID: 26757100
Wikipedia Diquat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1599022



ACToR 34417-68-0 85-00-7
eMolecules 1056347
EPA CompTox Dashboard DTXSID3024075
FDA SRS 6BDV3T272W
Mcule MCULE-3116450640
MolPort MolPort-001-812-996
PubChem 6794
PubChem: Thomson Pharma 14900484
SureChEMBL SCHEMBL52886

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