Chlorphenesin (CED0015086)

Record Information

Version

1.0

Creation Date

2016-05-22 06:56:56 UTC

Update Date

2026-08-25 08:38:29 UTC

Accession Number

CHEM020238

Identification

Common Name

Chlorphenesin

Class

Small Molecule

Description

Chlorphenesin belongs to the phenol ethers, a class of benzenoids within the organic compounds. This compound has the chemical formula C9H11ClO3 and an average molecular weight of 202.63 g/mol. Industrially, chlorphenesin is utilized as a biocide and a preservative. It is found in or released from eleven recorded sources across several sectors. Within healthcare, pharmaceuticals, and veterinary products, it is used in antifungals for dermatological use. Its presence in food, food processing, and cookware is noted in processing meats and food preservation. In the category of electrical and electronic equipment, it is associated with electrodes, hybrid capacitors, and electrically stimulated smoking devices. Additionally, it is found in household cleaning and consumer products, including soap detergents, perfumes within detergents and soaps, bleaching agents, cigar cigarettes, and non electric simulated smoking devices. The recorded exposure route for this compound is topical.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(4-Chlorophenoxy)-1,2-propanediol	ChEBI
3-(p-Chlorophenoxy)-1,2-propanediol	ChEBI
3-(p-Chlorophenoxy)propane-1,2-diol	ChEBI
Chlorphenesine	ChEBI
Chlorphenesinum	ChEBI
Clorfenesina	ChEBI
Glycerol alpha-p-chlorophenyl ether	ChEBI
p-Chlorophenyl-alpha-glyceryl ether	ChEBI
Glycerol a-p-chlorophenyl ether	Generator
Glycerol α-p-chlorophenyl ether	Generator
p-Chlorophenyl-a-glyceryl ether	Generator
p-Chlorophenyl-α-glyceryl ether	Generator
alpha-Glyceryl ether	HMDB
Chlorophenesin	HMDB
p-Chlorophenyl	HMDB
p-Chlorophenyl glyceryl ether	HMDB

Chemical Formula

C₉H₁₁ClO₃

Average Molecular Mass

202.635 g/mol

Monoisotopic Mass

202.040 g/mol

CAS Registry Number

104-29-0

IUPAC Name

3-(4-chlorophenoxy)propane-1,2-diol

Traditional Name

chlorphenesin

SMILES

OCC(O)COC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2

InChI Key

MXOAEAUPQDYUQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Chlorobenzene
Halobenzene
Monocyclic benzene moiety
Aryl halide
Aryl chloride
1,2-diol
Secondary alcohol
Ether
Organic oxygen compound
Organooxygen compound
Organochloride
Organohalogen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

propane-1,2-diols (CHEBI:3642 )
monochlorobenzenes (CHEBI:3642 )
glycol (CHEBI:3642 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	10.4 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.1	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.58 m³·mol⁻¹	ChemAxon
Polarizability	20.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-004l-9800000000-88df1753febdfff7153d	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00bi-9541000000-ce281ad2dccaf18ccfd1	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1590000000-3d797e166b8494affb9d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fbi-5920000000-e0d1c894f4515cc74e67	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9800000000-445bd6978c1b0076259d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-1980000000-f91642767ca76bc37c7d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-35ca9b080c52fdd635da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-3900000000-fc0f6af590cf1a1f4b02	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-1890000000-033c57a288f42c34a26c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aor-7920000000-35f4609bc677f896eb12	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-6900000000-449c3f384ac2431dde13	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-be24517329828378a91f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-3900000000-5e8f9dc9b989bfae3aab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-9700000000-27f02c208a0b8163eb2b	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
1196.0	Log mg/kg	[670:2100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
299	Antifungals for dermatological use	Healthcare, pharmaceuticals & veterinary products	Not Available
490		Personal care & cosmetics	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available

Pathways

2 pathways

Chlorphenesin Drug Metabolism Action Pathway

Chlorphenesin Predicted Metabolism Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	684.372
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	374.688
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	645.292
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	813.68
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	717.381
Click to view 3D structure	D(4) dopamine receptor	P30729	Rattus norvegicus	Predicted (SEA)	164.573
Click to view 3D structure	CviR transcriptional regulator	D3W065	Chromobacterium violaceum	Predicted (SEA)	6.46149
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	416.96
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	416.96
Click to view 3D structure	Sigma intracellular receptor 2	Q5BJF2	Humans	Predicted (SEA)	407.852
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	666.0
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	615.554
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	2188.26
Click to view 3D structure	Vitamin D3 receptor	P11473	Humans	Predicted (SEA)	55.0394
Click to view 3D structure	D(1B) dopamine receptor	P21918	Humans	Predicted (SEA)	314.277
Click to view 3D structure	Misshapen-like kinase 1	Q8N4C8	Humans	Predicted (SEA)	1057.97
Click to view 3D structure	Superoxide dismutase [Cu-Zn]	P00441	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	6.38364
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	9.49761
Click to view 3D structure	Beta-1 adrenergic receptor	P18090	Rattus norvegicus	Predicted (SEA)	6.77288
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	66.8725
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	47.8773
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	292.324
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	394.929
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	652.844