Etocrylene (CED0040356)

Record Information

Version

1.0

Creation Date

2016-05-19 03:58:41 UTC

Update Date

2026-08-19 23:13:38 UTC

Accession Number

CHEM012605

Identification

Common Name

Etocrylene

Class

Small Molecule

Description

Etocrylene is an organic compound with the chemical formula C18H15NO2 and an average molecular weight of 277.32 g/mol. Etocrylene belongs to the diphenylmethanes, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, the compound serves as a UV stabilizer. Etocrylene has been identified in six recorded sources. Within electrical and electronic equipment, it is found in antennas, communication cables or conductors, discharge lamps, and power cables. In the context of food, food processing, and cookware, it is associated with food contact materials and the processing of fish. Recorded routes of exposure to the substance include inhalation, oral intake, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Etocrilene	Kegg
Ethyl 2-cyano-3,3-diphenylacrylic acid	Generator
Ethyl 2-cyano-3,3-diphenylprop-2-enoic acid	Generator

Chemical Formula

C₁₈H₁₅NO₂

Average Molecular Mass

277.323 g/mol

Monoisotopic Mass

277.110 g/mol

CAS Registry Number

5232-99-5

IUPAC Name

ethyl 2-cyano-3,3-diphenylprop-2-enoate

Traditional Name

etocrylene

SMILES

CCOC(=O)C(C#N)=C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3

InChI Key

IAJNXBNRYMEYAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Cinnamic acid or derivatives
Cinnamic acid ester
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
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

Property	Value	Source
Water Solubility	0.0055 g/L	ALOGPS
logP	3.9	ALOGPS
logP	4.12	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.09 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	91.18 m³·mol⁻¹	ChemAxon
Polarizability	30.98 Å³	ChemAxon
Number of Rings	2	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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0190000000-1c32cd4da59a03307c02	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0159-0790000000-e16e1db81bb438b6806e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1940000000-f1d6f9287f078057bab8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0390000000-730deba580d64ce45274	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2950000000-f826b93a98d5b673dbd3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v00-7790000000-f13ec15acf06955e9d37	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
2323.0	Log mg/kg	[1300:4100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
490		Personal care & cosmetics	Not Available
494	Food contact materials	Food, food processing & cookware	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
630	Toys	Recreation & sports surfaces	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
654	Sleeve Links	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	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	1.16774
Click to view 3D structure	Pyruvate carboxylase	A0A0H3JRU9	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	1.47914
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	222.26
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	60.0996
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	5.76084
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	18.7617
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	1239.67
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	546.034
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	253.477
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	180.143
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	177.496
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	239.153
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	77.3821
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	77.3821
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	250.986
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	114.672
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	613.374
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	247.638
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	212.918
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	215.954
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	309.996
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	219.691
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	500.726
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	363.244
Click to view 3D structure	Cruzipain	P25779	Trypanosoma cruzi	Predicted (SEA)	111.324