PCI

PENTACHLOROPHENOL

Created:	2005-01-14
Last modified:	2011-06-04

Find Related PDB Entry
7 entries where PCI is found as a standalone ligand1 entries where PCI is covalently linked to polymer or other heterogen groups

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	13
Chiral Atom Count	0
Bond Count	13
Aromatic Bond Count	6

2D diagram of PCI

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	PENTACHLOROPHENOL
Systematic Name (OpenEye OEToolkits)	2,3,4,5,6-pentachlorophenol
Formula	C₆ H Cl₅ O
Molecular Weight	266.337
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
SMILES	CACTVS	3.341	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
SMILES	OpenEye OEToolkits	1.5.0	c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O
Canonical SMILES	CACTVS	3.341	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O
InChI	InChI	1.03	InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
InChIKey	InChI	1.03	IZUPBVBPLAPZRR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	992
ChEMBL	CHEMBL75967
ChEBI	CHEBI:17642
CCDC/CSD	PCPHOL01, TAPCES, DITJAS, GADGUN, DITJEW, QIJHUM, DITJIA, DITJOG, DITJUM, DIXHOI, DITHUK, FOMWIN, PABBAV, GADGUN07, GADGUN02, KOYWEA, SOGXUH, LEQXAG, GADGUN08, HOMXOW, HOMXUC, NIGFIS, LOLSUA, GADGUN04, GADGUN05, ANLPCP, GADGUN03, GADGUN10, GADGUN09

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.