(2E)-3-Methyl-5-phenylpent-2-enenitrile (CED0155594)

Record Information

Version

1.0

Creation Date

2026-03-31 22:40:50 UTC

Update Date

2026-05-20 17:00:56 UTC

SynCED ID

CED0155594

Secondary Accession Numbers

CHEM058534

Identification

Common Name

(2E)-3-Methyl-5-phenylpent-2-enenitrile

Class

Small Molecule

Description

(2E)-3-Methyl-5-phenylpent-2-enenitrile belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C12H13N1 and an average molecular weight of 171.24 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₃N₁

Average Molecular Mass

171.243 g/mol

Monoisotopic Mass

171.105 g/mol

CAS Registry Number

53243-60-0;93893-89-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(CCC1=CC=CC=C1)=C/C#N

InChI Identifier

InChI=1S/C12H13N/c1-11(9-10-13)7-8-12-5-3-2-4-6-12/h2-6,9H,7-8H2,1H3/b11-9+

InChI Key

QELCXXZZKSRBET-PKNBQFBNSA-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

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2094.0 Log mg/kg [1200:3700]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000514	Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.	Electrical & Electronic Equipment	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	Not Available
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	Not Available
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	Not Available
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	Not Available
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	Not Available
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	Not Available
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	Not Available
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	Not Available
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	Not Available
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available

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	Phospholipase A and acyltransferase 4	Q9UL19	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.304 Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.492
Click to view 3D structure	Phospholipase A and acyltransferase 5	Q96KN8	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.304 Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.492
Click to view 3D structure	Phospholipase A and acyltransferase 3	P53816	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.304 Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.492
Click to view 3D structure	Phospholipase A and acyltransferase 2	Q9NWW9	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.304 Statistical Significance 0.002 Supporting Reference Compounds 1 E-value 15.492
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.353 Statistical Significance 0.0036 Supporting Reference Compounds 63 E-value 28.3371
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.327 Statistical Significance 0.0083 Supporting Reference Compounds 56 E-value 64.9263
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.327 Statistical Significance 0.0061 Supporting Reference Compounds 63 E-value 47.5659
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.318 Statistical Significance 0.1479 Supporting Reference Compounds 1103 E-value 1151.31
Click to view 3D structure	Glutamyl aminopeptidase	P16406	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.277 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 1 E-value 15.1027
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.344 Statistical Significance 0.0691 Supporting Reference Compounds 380 E-value 537.705
Click to view 3D structure	Diacylglycerol lipase-alpha	Q9Y4D2	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.3 Statistical Significance 0.0049 Supporting Reference Compounds 35 E-value 38.3018
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.324 Statistical Significance 0.0034 Supporting Reference Compounds 70 E-value 26.5466
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.318 Statistical Significance 0.1165 Supporting Reference Compounds 527 E-value 907.099
Click to view 3D structure	Cytochrome P450 2A6	P11509	Humans	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.344 Statistical Significance 0.0034 Supporting Reference Compounds 68 E-value 26.4687
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.314 Statistical Significance 0.068 Supporting Reference Compounds 315 E-value 529.219
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.302 Statistical Significance 0.0371 Supporting Reference Compounds 129 E-value 288.587
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.286 Low confidence Statistical Significance 0.0447 Supporting Reference Compounds 207 E-value 347.675
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.272 Applicability Domain 0.294 Low confidence Statistical Significance 0.1185 Supporting Reference Compounds 562 E-value 922.435
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.302 Statistical Significance 0.0472 Supporting Reference Compounds 173 E-value 367.137
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.302 Statistical Significance 0.0387 Supporting Reference Compounds 141 E-value 301.666
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.286 Low confidence Statistical Significance 0.0386 Supporting Reference Compounds 203 E-value 300.42
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.286 Low confidence Statistical Significance 0.0478 Supporting Reference Compounds 167 E-value 372.119
Click to view 3D structure	GIM-1 protein	Q704V1	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.273 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 2 E-value 14.0907
Click to view 3D structure	Synaptic vesicular amine transporter	Q01827	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.286 Low confidence Statistical Significance 0.0039 Supporting Reference Compounds 18 E-value 30.1276
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.353 Statistical Significance 0.1156 Supporting Reference Compounds 541 E-value 899.626