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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL75967
CHEMBL75967
Compound Name PENTACHLOROPHENOL
ChEMBL Synonyms Pentachlorophenol | 2,3,4,5,6-Pentachloro-Phenol
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

Structural Alerts

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

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

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
BindinDB 92749
ChEBI 17642
eMolecules 501396
FDA SRS D9BSU0SE4T
Human Metabolome Database HMDB41974
IBM Patent System 5C2D0DC9BCF66E5592641B80FC1D50EA
IBM Patents US5789138 EP0800573A2 US7399816 US5232484 WO2009108034A1 WO2003101819A1 US20070219199 US20060047013 US20050032820 WO2006136624A1 WO2010063986A2 US20090036555 US20070010489 EP1536011A1 EP0518689A1 EP0674536A1 US5438066 EP1732609A2 US20090076015 EP1876238A1 US4435181 EP1697327A1 EP2152077A1 US6716457 WO2010109051A1 WO2004073401A2 US5919800 EP1532138B1 EP1732895A2 EP0001914A2 WO2010149301A2 WO2009095517A2 US4564612 WO2006100323A1 EP0177846A2 US4990644 EP0015557A1 US6100382 US6464764 WO1995034360A1 WO2006075034A1 WO2010049571A1 WO2010103133A1 US20060286657 US5216140 WO2010077912A2 EP0108721A1 EP0550716B1 US20080280915 US20090093486 US5792870 US20070109378 US6723286 EP1142862A2 EP0763042A1 WO2009095884A2 WO2007019237A2 WO2003050313A2 EP2155713A1 WO2010029192A1 US20090233796 EP0603533B1 US20050181891 US6312510 US20080011191 US20030158381 US20070263058 WO2010116259A2 WO2006120271A1 WO2004103420A1 US6919419 EP1295892A1 EP0586477B1 US6896932 US6680065 EP0639159A1 EP2121597A1 WO2007085899A2 EP0559249B1 WO1994025190A1 EP1951260A2 US20020173437 US20050007431 US5179125 WO2009106666A1 WO2006042884A2 US6613887 EP1755396A1 EP1670719A1 EP1108528B1 EP0492446B1 WO2010130861A1 EP0544074A1 US20030113769 US20030210957 EP2069338A1 EP2197844A1 EP1273659A1 US4195018 EP0539619A1
KEGG Ligand C02575
Mcule MCULE-1979998413
MolPort MolPort-000-183-601
Nikkaji J3.904G
NMRShiftDB 10015999
PDBe PCI
PubChem 992
PubChem: Thomson Pharma 14795254
SureChEMBL SCHEMBL1492
ZINC ZINC01529471

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