3-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanone (CED0183241)

Record Information

Version

1.0

Creation Date

2016-06-03 11:09:24 UTC

Update Date

2026-03-27 01:22:33 UTC

SynCED ID

CED0183241

Secondary Accession Numbers

CHEM043675

Identification

Common Name

3-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanone

Class

Small Molecule

Description

3-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanone belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the chemical formula C16H26O and an average molecular weight of 234.38 g/mol. It is found in or released from one recorded source: indoor air, specifically within 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

C₁₆H₂₆O

Average Molecular Mass

234.383 g/mol

Monoisotopic Mass

234.198 g/mol

CAS Registry Number

3918-33-0

IUPAC Name

3-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-one

Traditional Name

3-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-one

SMILES

CC1C2CC(CC2C2CCCC(=O)C2)C1(C)C

InChI Identifier

InChI=1S/C16H26O/c1-10-14-8-12(16(10,2)3)9-15(14)11-5-4-6-13(17)7-11/h10-12,14-15H,4-9H2,1-3H3

InChI Key

HMGCHONRNBIROB-UHFFFAOYSA-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
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

Property	Value	Source
Water Solubility	0.00097 g/L	ALOGPS
logP	3.99	ALOGPS
logP	3.92	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	70.21 m³·mol⁻¹	ChemAxon
Polarizability	28.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0190000000-7550276da87887ea2e56	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000l-4960000000-17bcaa055ffae77ca9ad	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-6900000000-efc250f482a2d5ac48c3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-ccf0480e6e66a3db9e8d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0090000000-0b6b4993698bfbef736b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ko-9670000000-c8cc42bca2e7de247822	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6055.0 Log mg/kg [3400:11000]	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

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	Gamma-aminobutyric acid receptor subunit alpha-4	P28471	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.314 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.283 Low confidence Statistical Significance 0.009 Supporting Reference Compounds 54 E-value 70.4535
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.314 Statistical Significance 0.0102 Supporting Reference Compounds 73 E-value 79.0948
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.283 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 33 E-value 32.3853
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.283 Low confidence Statistical Significance 0.0034 Supporting Reference Compounds 21 E-value 26.5466
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.314 Statistical Significance 0.037 Supporting Reference Compounds 127 E-value 288.276
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.255 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 2 E-value 15.2584
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.314 Statistical Significance 0.019 Supporting Reference Compounds 49 E-value 148.069
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.283 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 2 E-value 15.1806
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.283 Low confidence Statistical Significance 0.1215 Supporting Reference Compounds 154 E-value 945.557
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.283 Low confidence Statistical Significance 0.1779 Supporting Reference Compounds 146 E-value 1384.78
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.283 Low confidence Statistical Significance 0.1496 Supporting Reference Compounds 119 E-value 1164.47
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.283 Low confidence Statistical Significance 0.0075 Supporting Reference Compounds 40 E-value 58.6983
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.283 Low confidence Statistical Significance 0.0701 Supporting Reference Compounds 74 E-value 545.567
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 0.205 Applicability Domain 0.205 Low confidence Statistical Significance 1.00e-04 Supporting Reference Compounds 1 E-value 0.778492
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P32211	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.203 Low confidence Statistical Significance 3.00e-04 Supporting Reference Compounds 1 E-value 2.33548
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.224 Low confidence Statistical Significance 0.3422 Supporting Reference Compounds 174 E-value 2663.92
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.283 Low confidence Statistical Significance 0.0201 Supporting Reference Compounds 19 E-value 156.866
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.206 Low confidence Statistical Significance 0.3932 Supporting Reference Compounds 201 E-value 3061.03
Click to view 3D structure	Sulfotransferase 1E1	P19217	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.197 Low confidence Statistical Significance 0.0052 Supporting Reference Compounds 1 E-value 40.793
Click to view 3D structure	Nuclear hormone receptor isoform A	A0A0K0EQJ4	Strongyloides stercoralis	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 1 E-value 20.0851
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 1	P14061	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.217 Low confidence Statistical Significance 0.0749 Supporting Reference Compounds 42 E-value 583.48
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.212 Low confidence Statistical Significance 0.8904 Supporting Reference Compounds 519 E-value 6931.46
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.207 Low confidence Statistical Significance 0.8998 Supporting Reference Compounds 532 E-value 7005.26
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.207 Low confidence Statistical Significance 0.8248 Supporting Reference Compounds 427 E-value 6421.24