(+)-1,7,7-Trimethyl-3-(phenylmethylene)bicyclo[2.2.1]heptan-2-one (CED0160781)

Record Information

Version

1.0

Creation Date

2026-04-06 12:34:28 UTC

Update Date

2026-04-06 12:34:28 UTC

SynCED ID

CED0160781

Secondary Accession Numbers

CHEM124593

Identification

Common Name

(+)-1,7,7-Trimethyl-3-(phenylmethylene)bicyclo[2.2.1]heptan-2-one

Class

Small Molecule

Description

(+)-1,7,7-Trimethyl-3-(phenylmethylene)bicyclo[2.2.1]heptan-2-one is a chemical compound with the formula C17H20O1.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₂₀O₁

Average Molecular Mass

Not Available

Monoisotopic Mass

240.151 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C17H20O/c1-16(2)14-9-10-17(16,3)15(18)13(14)11-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/b13-11-/t14-,17+/m1/s1

InChI Key

OIQXFRANQVWXJF-LIQMIISA-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
2337.0 Log mg/kg [1300:4200]	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

Exposure Sources

Source ID	Source	Sector	Reference
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
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	PubChem
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	PubChem
CEDs000581	Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.	Industrial manufacturing & chemical processing	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	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
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	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000650	Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.	Textiles, leather & furnishings	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
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000699	Mining Or Quarrying?Mining and quarrying operations can lead to synthetic chemical contamination through the release of various pollutants associated with the extraction and processing of minerals.	Mining & metal processing	PubChem
CEDs000724	Pencil Sharpener?A pencil sharpener, commonly used in various settings for maintaining the sharpness of pencils, can be a source of synthetic chemical contamination primarily through the materials from which it is constructed.	Paper, pulp & fiber products	PubChem
CEDs000730	Contact Lens Cases?Contact lens cases are small containers designed to store contact lenses in a sterile environment, typically made from various synthetic materials including plastics such as polypropylene or polycarbonate.	Healthcare, pharmaceuticals & veterinary products	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
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	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Dual specificity protein phosphatase	Q7T2L8	Danio rerio	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.315 Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.42 Statistical Significance 0.0029 Supporting Reference Compounds 76 E-value 22.732
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P16232	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.42 Statistical Significance 0.0022 Supporting Reference Compounds 21 E-value 17.1268
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.299 Low confidence Statistical Significance 0.3358 Supporting Reference Compounds 1498 E-value 2614.57
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.382 Statistical Significance 0.5197 Supporting Reference Compounds 1538 E-value 4045.51
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.26 Low confidence Statistical Significance 0.4448 Supporting Reference Compounds 1157 E-value 3462.58
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.298 Low confidence Statistical Significance 0.1643 Supporting Reference Compounds 315 E-value 1278.91
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.255 Low confidence Statistical Significance 0.4243 Supporting Reference Compounds 967 E-value 3303.3
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.333 Statistical Significance 0.0853 Supporting Reference Compounds 164 E-value 663.976
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.333 Statistical Significance 0.0997 Supporting Reference Compounds 199 E-value 776.312
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Q9Y463	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.275 Low confidence Statistical Significance 0.2704 Supporting Reference Compounds 377 E-value 2105.2
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 2	Q92630	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.275 Low confidence Statistical Significance 0.1365 Supporting Reference Compounds 196 E-value 1062.8
Click to view 3D structure	Dual specificity protein kinase CLK1	P22518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.275 Low confidence Statistical Significance 0.0179 Supporting Reference Compounds 56 E-value 139.584
Click to view 3D structure	Dual specificity protein kinase CLK4	O35493	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.275 Low confidence Statistical Significance 0.0109 Supporting Reference Compounds 33 E-value 84.5443
Click to view 3D structure	Dual specificity protein kinase CLK2	O35491	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.275 Low confidence Statistical Significance 0.0101 Supporting Reference Compounds 30 E-value 79.017
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.333 Statistical Significance 0.1091 Supporting Reference Compounds 229 E-value 849.024
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.25 Low confidence Statistical Significance 0.477 Supporting Reference Compounds 906 E-value 3713.41
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.333 Statistical Significance 0.3289 Supporting Reference Compounds 562 E-value 2560.85
Click to view 3D structure	Vascular endothelial growth factor receptor 1	P35969	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.241 Low confidence Statistical Significance 0.009 Supporting Reference Compounds 23 E-value 70.22
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.242 Low confidence Statistical Significance 0.3606 Supporting Reference Compounds 527 E-value 2807.63
Click to view 3D structure	Serine/threonine-protein kinase pim-2	Q9P1W9	Humans	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.255 Low confidence Statistical Significance 0.4256 Supporting Reference Compounds 525 E-value 3313.26
Click to view 3D structure	Platelet-derived growth factor receptor beta	P09619	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.241 Low confidence Statistical Significance 0.463 Supporting Reference Compounds 597 E-value 3604.65
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35918	Mouse	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.241 Low confidence Statistical Significance 0.0354 Supporting Reference Compounds 37 E-value 275.586
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.29 Low confidence Statistical Significance 0.2155 Supporting Reference Compounds 226 E-value 1677.65
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.29 Low confidence Statistical Significance 0.2158 Supporting Reference Compounds 227 E-value 1680.38