2-Propenoic acid, 2-isocyanatoethyl ester (CED0191280)

Record Information

Version

1.0

Creation Date

2026-04-05 16:56:51 UTC

Update Date

2026-08-23 14:27:31 UTC

Accession Number

CHEM104690

Identification

Common Name

2-Propenoic acid, 2-isocyanatoethyl ester

Class

Small Molecule

Description

2-Propenoic acid, 2-isocyanatoethyl ester is an organic compound with the formula C6H7NO3 and an average molecular weight of 141.13 g/mol. 2-Propenoic acid, 2-isocyanatoethyl ester belongs to the acrylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. The compound has been identified in or released from five recorded sources, including drinking water and water supply as well as electrical and electronic equipment, specifically antennas, magnets, power cables, and thin magnetic films. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₇NO₃

Average Molecular Mass

141.126 g/mol

Monoisotopic Mass

141.043 g/mol

CAS Registry Number

13641-96-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C=CC(=O)OCCN=C=O

InChI Identifier

InChI=1S/C6H7NO3/c1-2-6(9)10-4-3-7-5-8/h2H,1,3-4H2

InChI Key

DPNXHTDWGGVXID-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

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
552.0	Log mg/kg	[310:980]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
658	Touch 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	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	5361.16
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	4646.04
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	3452.22
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	3814.14
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	3196.96
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	3718.31
Click to view 3D structure	Succinate-semialdehyde dehydrogenase, mitochondrial	P51649	Humans	Predicted (SEA)	56.285
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	6034.56
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	3560.04
Click to view 3D structure	Transcriptional enhancer factor TEF-5	Q99594	Humans	Predicted (SEA)	777.792
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	2602.66
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	3126.97
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	7445.73
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	7300.23
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	7253.68
Click to view 3D structure	17-beta-hydroxysteroid-dehydrogenase	O93874	Cochliobolus lunatus	Predicted (SEA)	718.003
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	7530.98
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	7708.79
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	7641.52
Click to view 3D structure	Gag-Pol polyprotein	Q7ZJM1	Human immunodeficiency virus 1	Predicted (SEA)	5657.46
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7432.42
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	7732.53
Click to view 3D structure	Histidine biosynthesis bifunctional protein HisB	P06987	Escherichia coli O26:H11 str. CFSAN001629	Predicted (SEA)	140.751
Click to view 3D structure	Protein-glutamine gamma-glutamyltransferase 2	P21980	Humans	Predicted (SEA)	3561.91
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	7561.03