(9E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]octadec-9-enamide (CED0092465)

Record Information

Version

1.0

Creation Date

2026-04-03 02:41:45 UTC

Update Date

2026-08-22 07:01:15 UTC

SynCED ID

CED0092465

Secondary Accession Numbers

CHEM060449

Identification

Common Name

(9E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]octadec-9-enamide

Class

Small Molecule

Description

(9E)-N-[2-(3,4-Dihydroxyphenyl)ethyl]octadec-9-enamide belongs to the benzenediols, a subclass of phenols within the organic compounds. This compound has the chemical formula C26H43N1O3 and an average molecular weight of 417.63 g/mol. It has been identified in one recorded source, specifically household cleaning and consumer products categorized as other smoking requisites. Regarding its biological activity, it acts as an inhibitor of the protein target Lethal factor (lef).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₆H₄₃N₁O₃

Average Molecular Mass

417.634 g/mol

Monoisotopic Mass

417.324 g/mol

CAS Registry Number

105955-11-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)/b10-9-

InChI Key

QQBPLXNESPTPNU-KTKRTIGZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyldopamines. These are aromatic heterocyclic compounds containing a dopamine, in which the amine group is acylated.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

N-acyldopamine
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3632.0 Log mg/kg [2000:6500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
pain agnosia	Has Therapeutic Effect On	Not Available	Not Available	PMC7510332

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000560	Other Smoking Requisites?Other smoking requisites, including items such as lighters, matches, and rolling papers, can introduce synthetic chemical contamination through various components and additives.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	Industrial manufacturing & chemical processing	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.628 Applicability Domain 0.889 Statistical Significance 9.00e-05 Supporting Reference Compounds 104 E-value 0.700643
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.621 Applicability Domain 0.889 Statistical Significance 2.30e-04 Supporting Reference Compounds 83 E-value 1.79053
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.572 Applicability Domain 0.611 Statistical Significance 1.70e-04 Supporting Reference Compounds 21 E-value 1.32344
Click to view 3D structure	Cannabinoid receptor 2	Q9QZN9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.536 Applicability Domain 0.889 Statistical Significance 9.00e-05 Supporting Reference Compounds 20 E-value 0.700643
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.535 Applicability Domain 0.565 Statistical Significance 7.60e-04 Supporting Reference Compounds 200 E-value 5.91654
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.528 Applicability Domain 0.565 Statistical Significance 6.90e-04 Supporting Reference Compounds 175 E-value 5.3716
Click to view 3D structure	Trypanothione reductase	P39040	Crithidia fasciculata	Predicted (SEA)	Prediction Confidence Score 0.52 Applicability Domain 0.52 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	O35433	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.512 Applicability Domain 0.611 Statistical Significance 1.50e-04 Supporting Reference Compounds 21 E-value 1.16774
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.502 Applicability Domain 0.538 Statistical Significance 8.20e-04 Supporting Reference Compounds 106 E-value 6.38364
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.49 Applicability Domain 0.563 Statistical Significance 7.10e-04 Supporting Reference Compounds 102 E-value 5.52729
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.445 Applicability Domain 0.565 Statistical Significance 0.0016 Supporting Reference Compounds 127 E-value 12.6116
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.445 Applicability Domain 0.565 Statistical Significance 0.0012 Supporting Reference Compounds 89 E-value 9.10836
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.433 Applicability Domain 0.51 Statistical Significance 8.70e-04 Supporting Reference Compounds 39 E-value 6.77288
Click to view 3D structure	1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1	P08487	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.424 Applicability Domain 0.451 Statistical Significance 6.00e-05 Supporting Reference Compounds 3 E-value 0.467095
Click to view 3D structure	Cannabinoid receptor 1	P47746	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.408 Applicability Domain 0.51 Statistical Significance 6.40e-04 Supporting Reference Compounds 42 E-value 4.98235
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.405 Applicability Domain 0.417 Statistical Significance 0.003 Supporting Reference Compounds 192 E-value 23.6662
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34913	Humans	Predicted (SEA)	Prediction Confidence Score 0.394 Applicability Domain 0.538 Statistical Significance 0.0018 Supporting Reference Compounds 93 E-value 14.1686
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P35363	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.392 Applicability Domain 1.0 Statistical Significance 4.10e-04 Supporting Reference Compounds 47 E-value 3.19182
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.387 Applicability Domain 0.482 Statistical Significance 0.0218 Supporting Reference Compounds 1245 E-value 170.023
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.482 Statistical Significance 0.0039 Supporting Reference Compounds 305 E-value 30.439
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.382 Applicability Domain 0.482 Statistical Significance 0.0127 Supporting Reference Compounds 793 E-value 98.5571
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	Prediction Confidence Score 0.38 Applicability Domain 0.482 Statistical Significance 8.00e-04 Supporting Reference Compounds 150 E-value 6.22794
Click to view 3D structure	Lethal factor	P15917	Bacillus anthracis	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 1.0 Statistical Significance 1.00e-04 Supporting Reference Compounds 34 E-value 0.778492
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34914	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.376 Applicability Domain 0.538 Statistical Significance 8.40e-04 Supporting Reference Compounds 29 E-value 6.53933
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P80299	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.371 Applicability Domain 0.538 Statistical Significance 6.50e-04 Supporting Reference Compounds 29 E-value 5.0602