Compound Summary

General Compound Information


Pentachlorophenol is a chlorophenol that is phenol substituted by 5 chloro groups. It has a role as a human xenobiotic metabolite. It is an organochlorine pesticide, a member of pentachlorobenzenes, an aromatic fungicide and a chlorophenol. It is functionally related to a pentachlorobenzene. It is a conjugate acid of a pentachlorophenolate.
pentachlorophenol;  87-86-5;  2,3,4,5,6-Pentachlorophenol;  Chlorophen;  Lauxtol;
FlavorDB ID
Molecular Weight
Molecular Formula
Openeye Can Smiles
IUPAC Inchikey
Compound Classification
Compound classification information is not available!
Compound Quality
Quality information of this compound is not available!
Compound Toxicity and Food Additive Safety (OFAS)
Toxicity Summary
Link to the Distributed Structure-Searchable Toxicity (DSSTox) Database
Pentachlorophenol is a cholinesterase or acetylcholinesterase (AChE) inhibitor. A cholinesterase inhibitor (or 'anticholinesterase') suppresses the action of acetylcholinesterase. Because of its essential function, chemicals that interfere with the action of acetylcholinesterase are potent neurotoxins, causing excessive salivation and eye-watering in low doses, followed by muscle spasms and ultimately death. Nerve gases and many substances used in insecticides have been shown to act by binding a serine in the active site of acetylcholine esterase, inhibiting the enzyme completely. Acetylcholine esterase breaks down the neurotransmitter acetylcholine, which is released at nerve and muscle junctions, in order to allow the muscle or organ to relax. The result of acetylcholine esterase inhibition is that acetylcholine builds up and continues to act so that any nerve impulses are continually transmitted and muscle contractions do not stop. Among the most common acetylcholinesterase inhibitors are phosphorus-based compounds, which are designed to bind to the active site of the enzyme. The structural requirements are a phosphorus atom bearing two lipophilic groups, a leaving group (such as a halide or thiocyanate), and a terminal oxygen.
Source: DrugBank or Hazardous Substances Data Bank (HSDB)
Receptor information of this compound is not available!
Consensus Spectra
Spectrum Type Spectrum View Description Polarity
Experimental GCMS view GCMS positive
Experimental LCMS view LCMS_Negative negative