(1S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one (CED0160202)

Record Information

Version

1.0

Creation Date

2026-04-05 19:33:36 UTC

Update Date

2026-04-05 19:33:36 UTC

SynCED ID

CED0160202

Secondary Accession Numbers

CHEM107184

Identification

Common Name

(1S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one

Class

Small Molecule

Description

(1S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. It has the chemical formula C10H16O and is further classified under the superclass of lipids and lipid-like molecules.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₆O

Average Molecular Mass

Not Available

Monoisotopic Mass

152.120 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3

InChI Key

LHXDLQBQYFFVNW-MHPPCMCBSA-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
2625.0 Log mg/kg [1500:4700]	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
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	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
CEDs000549	Preparation Of Wine Or Sparkling Wine?The preparation of wine or sparkling wine involves various stages, including fermentation, aging, and bottling, which can introduce potential sources of synthetic chemical contamination.	Food, food processing & cookware	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	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
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	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
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000738	Cooling Circuit Water?Cooling circuit water is utilized in various industrial processes to absorb and dissipate heat generated during operations.	Industrial manufacturing & chemical processing	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	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.265 Low confidence Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.239 Low confidence Statistical Significance 5.00e-04 Supporting Reference Compounds 1 E-value 3.89246
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.234 Low confidence Statistical Significance 0.0296 Supporting Reference Compounds 54 E-value 230.122
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.234 Low confidence Statistical Significance 0.0058 Supporting Reference Compounds 33 E-value 45.1525
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.234 Low confidence Statistical Significance 0.0043 Supporting Reference Compounds 21 E-value 33.3195
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.239 Low confidence Statistical Significance 0.0295 Supporting Reference Compounds 73 E-value 229.967
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.229 Low confidence Statistical Significance 0.0028 Supporting Reference Compounds 2 E-value 21.7978
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.239 Low confidence Statistical Significance 0.1001 Supporting Reference Compounds 127 E-value 779.115
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.239 Low confidence Statistical Significance 0.0564 Supporting Reference Compounds 49 E-value 439.303
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.265 Low confidence Statistical Significance 0.2122 Supporting Reference Compounds 197 E-value 1651.8
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.234 Low confidence Statistical Significance 0.0024 Supporting Reference Compounds 2 E-value 18.3724
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.234 Low confidence Statistical Significance 0.0098 Supporting Reference Compounds 40 E-value 76.5258
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.234 Low confidence Statistical Significance 0.2691 Supporting Reference Compounds 146 E-value 2095.23
Click to view 3D structure	Glycine receptor subunit alpha-2	P22771	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.204 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.234 Low confidence Statistical Significance 0.2501 Supporting Reference Compounds 154 E-value 1946.85
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.234 Low confidence Statistical Significance 0.2659 Supporting Reference Compounds 119 E-value 2070.24
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P28845	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.224 Low confidence Statistical Significance 0.1385 Supporting Reference Compounds 76 E-value 1078.37
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.2 Low confidence Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.234 Low confidence Statistical Significance 0.149 Supporting Reference Compounds 74 E-value 1160.19
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.207 Low confidence Statistical Significance 0.4657 Supporting Reference Compounds 201 E-value 3625.52
Click to view 3D structure	Hemagglutinin	P03438	Influenza A virus (strain A/X-31 H3N2)	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.192 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 1 E-value 19.618
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.234 Low confidence Statistical Significance 0.037 Supporting Reference Compounds 19 E-value 288.198
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.207 Low confidence Statistical Significance 0.5147 Supporting Reference Compounds 174 E-value 4007.29
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.204 Low confidence Statistical Significance 0.9723 Supporting Reference Compounds 1538 E-value 7569.05
Click to view 3D structure	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.186 Low confidence Statistical Significance 9.10e-04 Supporting Reference Compounds 1 E-value 7.08428