Domiphen (CED0015051)

Record Information

Version

1.0

Creation Date

2026-04-02 22:44:04 UTC

Update Date

2026-08-21 23:16:05 UTC

Accession Number

CHEM058795

Identification

Common Name

Domiphen

Class

Small Molecule

Description

Domiphen is an organic compound with the chemical formula C22H40N1O1 and an average molecular weight of 334.57 g/mol. Domiphen belongs to the phenol ethers, a class of benzenoids within the organic compounds. This substance is found in or released from six recorded sources. Within the category of household cleaning and consumer products, it is present in soap detergents, bleaching agents, and perfumes within detergents and soaps. It is utilized in food preservation within the food, food processing, and cookware sector. Additionally, it is used in electrodes for electrical and electronic equipment and in stomatological preparations for healthcare, pharmaceuticals, and veterinary products. Recorded exposure routes for domiphen include topical and oral administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Domiphen bromide	MeSH
Domiphen hydroxide	MeSH
Domiphen chloride	MeSH
Domiphen	MeSH

Chemical Formula

C₂₂H₄₀N₁O₁

Average Molecular Mass

334.567 g/mol

Monoisotopic Mass

334.311 g/mol

CAS Registry Number

13900-14-6

IUPAC Name

dodecyldimethyl(2-phenoxyethyl)azanium

Traditional Name

dodecyldimethyl(2-phenoxyethyl)azanium

SMILES

CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1

InChI Identifier

InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1

InChI Key

YXUPZGKORWTXID-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
Monocyclic benzene moiety
Quaternary ammonium salt
Tetraalkylammonium salt
Ether
Organic salt
Organic nitrogen compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic cation
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	4.8e-06 g/L	ALOGPS
logP	3.1	ALOGPS
logP	2.55	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	117.14 m³·mol⁻¹	ChemAxon
Polarizability	44.63 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	splash10-004i-9540000000-64a1cc42b04f889bde5d	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
251.0	Log mg/kg	[140:450]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
241	Stomatological preparations	Healthcare, pharmaceuticals & veterinary products	Not Available
490		Personal care & cosmetics	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
555	Bleaching Agents	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
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
609	Aftershave	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
615	Eye Makeup Products	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

1 pathway

Domiphen Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	148.303
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	29.2713
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	51.5362
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 N	P61088	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	0.389246
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	463.514
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	116.774
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	622.716
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	1031.58
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	518.787
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	1129.83
Click to view 3D structure	Phospholipase C	P09598	Bacillus cereus	Predicted (SEA)	1.24559
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	143.32
Click to view 3D structure	Dihydrofolate reductase	P00381	Lactobacillus casei	Predicted (SEA)	24.3668
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	219.146
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	155.231
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	508.433
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	314.044
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	304.39
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	139.117
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	275.664
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	2.33548
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	0.155698
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P22770	Gallus gallus	Predicted (SEA)	0.700643
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	135.847