pentachlorophenol

CHEBI:17642 ·resolve ·ANTIFUNGAL ·EXACT SEEDED

A chlorophenol that is phenol substituted by 5 chloro groups. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

CHEBI:23150 CHEBI:23150
CHEBI:38656 CHEBI:38656
CHEBI:83390 CHEBI:83390
CHEBI:87034 CHEBI:87034

Chemical structure

Computed structure properties
Molecular formula	C6HCl5O
Charge	0
Average mass	266.338 Da
Monoisotopic mass	263.847 Da
Source	ChEBI
InChIKey	IZUPBVBPLAPZRR-UHFFFAOYSA-N

SMILES

Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl

InChI

InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

Also called

2,3,4,5,6-pentachlorophenol (EXACT_SYNONYM)— chebi
PCP (EXACT_SYNONYM)— chebi
PENTACHLOROPHENOL (EXACT_SYNONYM)— chebi
Pentachlorophenol (EXACT_SYNONYM)— chebi

Cross-references

Equivalent identifiers for this same structure in other resources.

cas:87-86-5
gmelin:102794
hmdb:HMDB0041974
kegg.compound:C02575
knapsack:C00007496
lincs.smallmolecule:LSM-37108
metacyc.compound:PENTACHLOROPHENOL
pdb-ccd:PCI
ppdb:513
reaxys:1285380
umbbd.compound:c0326
wikipedia.en:Pentachlorophenol

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

CHEBI:24127 CHEBI:24127

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:17642`	pentachlorophenol	`antibioticmech:chebi-945b0f7724`	2026-08-30

Molecular targets

The molecular entity or process this compound acts on. Each target carries evidence — this is a mechanistic claim, not a classification.

Pentachlorophenol 4-monooxygenase PROTEIN DIRECT_BINDING_TARGET

BindingDB quantitative measurement in the named target organism; source assay descriptions and identifiers are retained per measurement. Evidence status: PRIMARY_EVIDENCE. Source: BINDINGDB 2026-09 (retrieved 2026-08-31).

Sphingobium chlorophenolicum NCBITaxon:46429

Quantitative measurements
Type	Reported value	Assay	BindingDB IDs	Reference
KD	<50 nM	Spectroscopic Assay Formation of the hydroxylated product and depletion of NADPH were measured following ethyl acetate extraction of the reaction mixture.	`RSID 201225` `assay 5706_1` `monomer 92749`	`PMID:22482720`

Organism-specific examples
Protein	Gene	Organism	Entry
Pentachlorophenol 4-monooxygenase `UniProtKB:P42535`	—	Sphingobium chlorophenolicum	REVIEWED

PMID:22482720 (BindingDB literature-curated quantitative target measurement; source value, assay text, reaction-set ID, and target organism retained.)

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-31 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record.