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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL75967
CHEMBL75967
Compound Name PENTACHLOROPHENOL
ChEMBL Synonyms 2,3,4,5,6-Pentachloro-Phenol | Pentachlorophenol
Max Phase 0
Trade Names
Molecular Formula C6HCl5O

Additional synonyms for CHEMBL75967 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Standard InChI InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
Standard InChI Key IZUPBVBPLAPZRR-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL75967

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
266.3 263.847 4.91 0 20.23 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.68 - 5.12 2.53 1 12 0.52

Structural Alerts

There are 6 structural alerts for CHEMBL75967. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IZUPBVBPLAPZRR-UHFFFAOYSA-N
PubChem SID: 144209329 SID: 144210343 SID: 17389771 SID: 26747311 SID: 26752917 SID: 47193736 SID: 545941
Wikipedia Pentachlorophenol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL75967



ACToR 6338-69-8 87-86-5 101802-54-4
BindingDB 92749
Brenda 107009 1077 107008
ChEBI 17642
eMolecules 501396
EPA CompTox Dashboard DTXSID7021106
FDA SRS D9BSU0SE4T
Human Metabolome Database HMDB0041974
IBM Patent System 5C2D0DC9BCF66E5592641B80FC1D50EA
KEGG Ligand C02575
LINCS LSM-37108
Mcule MCULE-1979998413
Metabolights MTBLC17642
MolPort MolPort-000-183-601
Nikkaji J3.904G
NMRShiftDB 10015999
PDBe PCI
PubChem 992
PubChem: Thomson Pharma 14795254
SureChEMBL SCHEMBL1492
ZINC ZINC000001529471

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