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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL44628
CHEMBL44628
Compound Name PENTACHLOROBENZENE
ChEMBL Synonyms Pentachlorobenzene | 1,2,3,4,5-Pentachlorobenzene | 1,2,3,4,5-Pentachloro-Benzene
Max Phase 0
Trade Names
Molecular Formula C6HCl5

Additional synonyms for CHEMBL44628 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1cc(Cl)c(Cl)c(Cl)c1Cl
Standard InChI InChI=1S/C6HCl5/c7-2-1-3(8)5(10)6(11)4(2)9/h1H
Standard InChI Key CEOCDNVZRAIOQZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL44628

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
250.3 247.8521 5.15 0 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5.22 5.22 1 11 0.44

Structural Alerts

There are 6 structural alerts for CHEMBL44628. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CEOCDNVZRAIOQZ-UHFFFAOYSA-N
PubChem SID: 144213496 SID: 17388791 SID: 85148774
Wikipedia Pentachlorobenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL44628



ACToR 608-93-5
Brenda 135928
ChEBI 47136
eMolecules 480568
EPA CompTox Dashboard DTXSID7024247
FDA SRS D62GWO6832
IBM Patent System 86D4E98E7950EE762C4FDA68C754A7F0
KEGG Ligand C18141
Mcule MCULE-2798269916
MolPort MolPort-001-786-546
Nikkaji J2.078H
PDBe 5CL
PubChem 11855
PubChem: Thomson Pharma 14941708
SureChEMBL SCHEMBL183144
ZINC ZINC000001577058

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