(1R,2R,4R)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane -rel- (CED0081130)

Record Information

Version

1.0

Creation Date

2026-03-31 22:13:35 UTC

Update Date

2026-08-27 17:48:47 UTC

SynCED ID

CED0081130

Secondary Accession Numbers

CHEM058377

Identification

Common Name

(1R,2R,4R)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane -rel-

Class

Small Molecule

Description

(1R,2R,4R)-2-Methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane -rel- belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the formula C11H20O1 and an average molecular weight of 168.28 g/mol. It is found in or released from one recorded source: indoor air, specifically air, dust, and atmospheric transport. The recorded exposure route for this substance is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₂₀O₁

Average Molecular Mass

168.280 g/mol

Monoisotopic Mass

168.151 g/mol

CAS Registry Number

4443-51-0;5331-32-8;30199-23-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CO[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C

InChI Identifier

InChI=1S/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3/t8-,9-,11+/m1/s1

InChI Key

ZRHVOKYSOWTPIG-KKZNHRDASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Bornane monoterpenoid
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2449.0 Log mg/kg [1400:4400]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000490		Personal care & cosmetics	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	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	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
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	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
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
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

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	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.2 Low confidence Statistical Significance 0.0937 Supporting Reference Compounds 73 E-value 729.525
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.2 Low confidence Statistical Significance 0.0113 Supporting Reference Compounds 33 E-value 87.8918
Click to view 3D structure	Potassium-transporting ATPase alpha chain 2	P54707	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.2 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 2 E-value 16.1926
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.2 Low confidence Statistical Significance 0.0176 Supporting Reference Compounds 40 E-value 137.404
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.2 Low confidence Statistical Significance 0.4689 Supporting Reference Compounds 154 E-value 3650.43
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.18 Applicability Domain 0.2 Low confidence Statistical Significance 0.3299 Supporting Reference Compounds 54 E-value 2568.17
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.2 Low confidence Statistical Significance 0.6698 Supporting Reference Compounds 146 E-value 5214.5
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.193 Low confidence Statistical Significance 0.7456 Supporting Reference Compounds 201 E-value 5804.59
Click to view 3D structure	E3 ubiquitin-protein ligase ZFP91	Q96JP5	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.175 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 1 E-value 43.2063
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.2 Low confidence Statistical Significance 0.7145 Supporting Reference Compounds 119 E-value 5562.25
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.182 Low confidence Statistical Significance 0.0122 Supporting Reference Compounds 21 E-value 95.3653
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.193 Low confidence Statistical Significance 0.9819 Supporting Reference Compounds 825 E-value 7644.09
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.313 Statistical Significance 0.6734 Supporting Reference Compounds 77 E-value 5242.37
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.2 Low confidence Statistical Significance 0.6181 Supporting Reference Compounds 74 E-value 4811.78
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.186 Low confidence Statistical Significance 0.9647 Supporting Reference Compounds 593 E-value 7510.19
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.227 Low confidence Statistical Significance 0.9895 Supporting Reference Compounds 1498 E-value 7703.41
Click to view 3D structure	Neurogenic locus notch homolog protein 1	Q01705	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0047 Supporting Reference Compounds 1 E-value 36.2777
Click to view 3D structure	Sulfotransferase 1E1	P19217	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.0215 Supporting Reference Compounds 1 E-value 167.454
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.18 Low confidence Statistical Significance 0.3895 Supporting Reference Compounds 49 E-value 3032.07
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.193 Low confidence Statistical Significance 0.9922 Supporting Reference Compounds 1245 E-value 7723.97
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.186 Low confidence Statistical Significance 0.9696 Supporting Reference Compounds 451 E-value 7548.03
Click to view 3D structure	Sodium/potassium-transporting ATPase subunit alpha-1	P50997	Canis lupus familiaris	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.2 Low confidence Statistical Significance 0.0029 Supporting Reference Compounds 4 E-value 22.6541
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 3	O35627	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.176 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 2 E-value 33.0859
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.2 Low confidence Statistical Significance 0.1597 Supporting Reference Compounds 19 E-value 1243.41
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.16 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 1 E-value 35.9663