N-(2-hydroxyethyl)prop-2-enamide (CED0038740)

Record Information

Version

1.0

Creation Date

2016-06-03 12:24:26 UTC

Update Date

2026-08-23 02:51:44 UTC

Accession Number

CHEM044596

Identification

Common Name

N-(2-hydroxyethyl)prop-2-enamide

Class

Small Molecule

Description

N-(2-hydroxyethyl)prop-2-enamide is an organic compound with the formula C5H9NO2 and an average molecular weight of 115.13 g/mol. N-(2-hydroxyethyl)prop-2-enamide belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. Industrially, this substance is utilized as a binder and as a monomer. The compound has been identified in nine recorded sources. In the context of building and construction, it is found in floors and ceilings. It is also detected in drinking water and water supply, as well as in indoor air, dust, and atmospheric transport. Within the food sector, it is associated with the processing of meats. Additionally, it is released from electrical and electronic equipment, including antennas, emergency protective devices, discharge lamps, and gas filled discharge tubes with solid cathodes. Recorded exposure routes for N-(2-hydroxyethyl)prop-2-enamide include oral ingestion and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
PNHEA	MeSH
Poly(N-hydroxyethylacrylamide)	MeSH
Poly-N-(2-hydroxyethyl)acrylamide	MeSH
PolyDuramide	MeSH
PolyHEAA	MeSH

Chemical Formula

C₅H₉NO₂

Average Molecular Mass

115.132 g/mol

Monoisotopic Mass

115.063 g/mol

CAS Registry Number

7646-67-5

IUPAC Name

N-(2-hydroxyethyl)prop-2-enimidic acid

Traditional Name

N-(2-hydroxyethyl)prop-2-enimidic acid

SMILES

OCCN=C(O)C=C

InChI Identifier

InChI=1S/C5H9NO2/c1-2-5(8)6-3-4-7/h2,7H,1,3-4H2,(H,6,8)

InChI Key

UUORTJUPDJJXST-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acylethanolamines. N-acylethanolamines are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

N-acylethanolamines

Alternative Parents

Substituents

N-acylethanolamine
Acrylic acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	13 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	-0.087	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.82 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	30.82 m³·mol⁻¹	ChemAxon
Polarizability	12.06 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0a6r-9000000000-52eee60059eaeb6559ee	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	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	splash10-03xr-9300000000-36fc84ce1d7342f8acfd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-9000000000-ec5ee3d56c8ec08f9266	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-84a04996d293ea3f21a5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-5900000000-dcfe33e9d46beef471f3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-9300000000-d2487237a7ddbadabd1a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kfx-9000000000-26227ce5f7599aca9608	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0904-9200000000-e6e74e00928a2c962a54	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000x-9000000000-0c36ad7a61cbb3b1dc7f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f7p-9000000000-89c594433fce81ec06a0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08mj-9100000000-eabe7fff39b2f9e435da	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00mk-9000000000-6f44345dd7c1ac9a1201	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-d35ba203a466641b4103	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C 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
1810.0	Log mg/kg	[1000:3200]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
115	Drinking water	Drinking water & water supply	Not Available
495	Ceilings	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Cyclin-O	P22674	Humans	Predicted (SEA)	1973.71
Click to view 3D structure	Macrophage migration inhibitory factor	P14174	Humans	Predicted (SEA)	7468.31
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	7607.66
Click to view 3D structure	F-box/LRR-repeat protein 19	Q6PCT2	Humans	Predicted (SEA)	4889.94
Click to view 3D structure	Dihydropyrimidine dehydrogenase [NADP(+)]	Q12882	Humans	Predicted (SEA)	657.359
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	7781.5
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	7739.61
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	7780.64
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	3760.27
Click to view 3D structure	Non-receptor tyrosine-protein kinase TYK2	P29597	Humans	Predicted (SEA)	7777.53
Click to view 3D structure	Tyrosine-protein kinase BTK	Q06187	Humans	Predicted (SEA)	7779.16
Click to view 3D structure	Succinate-semialdehyde dehydrogenase, mitochondrial	P51649	Humans	Predicted (SEA)	198.126
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	78.1606
Click to view 3D structure	CXXC-type zinc finger protein 5	Q7LFL8	Humans	Predicted (SEA)	1562.67
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	7557.84
Click to view 3D structure	Transcriptional enhancer factor TEF-5	Q99594	Humans	Predicted (SEA)	3788.53
Click to view 3D structure	Mitochondrial 2-oxodicarboxylate carrier	Q9BQT8	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	7778.38
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	7770.83
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	109.845
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	7759.54
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	7767.48
Click to view 3D structure	3-oxoacyl-[acyl-carrier-protein] synthase 2	P9WQD7	Mycobacterium tuberculosis	Predicted (SEA)	177.341
Click to view 3D structure	Seed linoleate 9S-lipoxygenase	P24095	Glycine max	Predicted (SEA)	33.7866
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	7778.23