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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

Structural Alerts

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

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

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
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 ZINC01577058

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