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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL442231
CHEMBL442231
Compound Name MIREX
ChEMBL Synonyms Mirex
Max Phase 0
Trade Names
Molecular Formula C10Cl12

Additional synonyms for CHEMBL442231 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C ...
Download SMILES
Standard InChI InChI=1S/C10Cl12/c11-1-2(12)7(17)4(14)3(13,5(1,15)9(7,19)20) ...
Download InChI
Standard InChI Key GVYLCNUFSHDAAW-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL442231

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
545.6 539.6262 6.22 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 7.11 7.11 0 22 0.32

Structural Alerts

There are 6 structural alerts for CHEMBL442231. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GVYLCNUFSHDAAW-UHFFFAOYSA-N
PubChem SID: 144210909

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL442231



ACToR 12557-88-9 2385-85-5
ChEBI 34852
eMolecules 500929
EPA CompTox Dashboard DTXSID7020895
FDA SRS Z917AN264P
Human Metabolome Database HMDB0059573
IBM Patent System D33C693EA470B7C5826CD216CA4CBDE3
KEGG Ligand C14184
Nikkaji J8.588J
PubChem 16945
PubChem: Thomson Pharma 15061588
SureChEMBL SCHEMBL118586
ZINC ZINC000008437692

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