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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL228514
CHEMBL228514
Compound Name PERCHLOROBENZENE
ChEMBL Synonyms Hexachlorobenzene | Perchlorobenzene
Max Phase 0
Trade Names
Molecular Formula C6Cl6

Additional synonyms for CHEMBL228514 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Standard InChI InChI=1S/C6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9
Standard InChI Key CKAPSXZOOQJIBF-UHFFFAOYSA-N

Sources

  • Open TG-GATEs
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL228514

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
284.8 281.8131 5.82 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
- - 5.75 5.75 1 12 0.42

Structural Alerts

There are 6 structural alerts for CHEMBL228514. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CKAPSXZOOQJIBF-UHFFFAOYSA-N
PubChem SID: 144210193 SID: 29217982
Wikipedia Hexachlorobenzene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL228514



ACToR 118-74-1
Atlas hexachlorobenzene
Brenda 57714
ChEBI 5692
eMolecules 485103
EPA CompTox Dashboard DTXSID2020682
FDA SRS 4Z87H0LKUY
Human Metabolome Database HMDB0032566
IBM Patent System 66FDA28FD8489CE02FF6E93CE061880E
KEGG Ligand C11042
Mcule MCULE-7566429812
MolPort MolPort-000-512-921
Nikkaji J2.911D
PubChem 8370
PubChem: Thomson Pharma 15315961
SureChEMBL SCHEMBL26562
ZINC ZINC000001532127

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