4-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanone (CED0186548)

Record Information

Version

1.0

Creation Date

2016-06-03 11:09:52 UTC

Update Date

2026-03-31 16:50:11 UTC

SynCED ID

CED0186548

Secondary Accession Numbers

CHEM043682

Identification

Common Name

4-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanone

Class

Small Molecule

Description

4-(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

16618-85-2

IUPAC Name

4-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-one

Traditional Name

4-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-one

SMILES

CC1C2CC(CC2C2CCC(=O)CC2)C1(C)C

InChI Identifier

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

InChI Key

JDCNLAJKUCCOHO-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	0.00094 g/L	ALOGPS
logP	4.03	ALOGPS
logP	3.92	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-7.3	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	28.74 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-0090000000-db2f311c9b62b18b0b27	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-3980000000-f495b097e4eadc439ef4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-8910000000-40a28d77833723ec293e	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-0090000000-186da5c5ee2ce21481f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05mo-9680000000-a190ba4f6c64be9832e1	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5684.0 Log mg/kg [3200:10000]	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
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 0.34 Applicability Domain 0.34 Statistical Significance 4.00e-05 Supporting Reference Compounds 1 E-value 0.311397
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.275 Low confidence Statistical Significance 0.0089 Supporting Reference Compounds 54 E-value 69.0523
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 0.256 Applicability Domain 0.256 Low confidence Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.275 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 33 E-value 30.8283
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.275 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 21 E-value 25.8459
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.275 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 2 E-value 14.0129
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.286 Low confidence Statistical Significance 0.0397 Supporting Reference Compounds 127 E-value 309.061
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.286 Low confidence Statistical Significance 0.0199 Supporting Reference Compounds 49 E-value 155.154
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.286 Low confidence Statistical Significance 0.0131 Supporting Reference Compounds 73 E-value 102.138
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.255 Low confidence Statistical Significance 0.1294 Supporting Reference Compounds 154 E-value 1007.14
Click to view 3D structure	Progesterone receptor	Q690N0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.255 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 40 E-value 55.0394
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.255 Low confidence Statistical Significance 0.0023 Supporting Reference Compounds 2 E-value 17.8275
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.255 Low confidence Statistical Significance 0.2035 Supporting Reference Compounds 146 E-value 1583.92
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.255 Low confidence Statistical Significance 0.1805 Supporting Reference Compounds 119 E-value 1405.02
Click to view 3D structure	Androgen receptor	P19091	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.255 Low confidence Statistical Significance 0.0159 Supporting Reference Compounds 19 E-value 124.014
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.255 Low confidence Statistical Significance 0.0983 Supporting Reference Compounds 74 E-value 765.024
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.218 Low confidence Statistical Significance 0.3504 Supporting Reference Compounds 174 E-value 2727.6
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.218 Low confidence Statistical Significance 0.3351 Supporting Reference Compounds 201 E-value 2609.12
Click to view 3D structure	Sulfotransferase 1E1	P19217	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.19 Low confidence Statistical Significance 0.0071 Supporting Reference Compounds 1 E-value 55.3508
Click to view 3D structure	17-beta-hydroxysteroid dehydrogenase type 1	P14061	Humans	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.218 Low confidence Statistical Significance 0.0846 Supporting Reference Compounds 42 E-value 658.293
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.218 Low confidence Statistical Significance 0.8875 Supporting Reference Compounds 593 E-value 6909.04
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	P11413	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.275 Low confidence Statistical Significance 0.0104 Supporting Reference Compounds 11 E-value 81.041
Click to view 3D structure	3-oxo-5-alpha-steroid 4-dehydrogenase 2	P31213	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.2 Low confidence Statistical Significance 0.0361 Supporting Reference Compounds 19 E-value 280.88
Click to view 3D structure	E3 ubiquitin-protein ligase ZFP91	Q96JP5	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.179 Low confidence Statistical Significance 0.005 Supporting Reference Compounds 1 E-value 38.6911
Click to view 3D structure	Nuclear receptor subfamily 1 group I member 3	O35627	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.196 Low confidence Statistical Significance 0.0032 Supporting Reference Compounds 2 E-value 25.1453