1,3,5-Triphenylcyclohexane (CED0034709)

Record Information

Version

1.0

Creation Date

2016-05-26 02:20:22 UTC

Update Date

2026-08-22 03:12:26 UTC

SynCED ID

CED0034709

Secondary Accession Numbers

CHEM031030

Identification

Common Name

1,3,5-Triphenylcyclohexane

Class

Small Molecule

Description

1,3,5-Triphenylcyclohexane belongs to the benzene and substituted derivatives, a class of benzenoids within the organic compounds. This compound has the formula C24H24 and an average molecular weight of 312.45 g/mol. It is released from polystyrene plastics and is found in food contact materials related to food, food processing, and cookware. Recorded exposure routes for this substance include touch, oral, and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1',1''-(1,3,5-Cyclohexanetriyl)tris[benzene]	ChEBI
1,1',1''-(1,3,5-Cyclohexanetriyl)trisbenzene	ChEBI
2(5)-Phenyl-2(1),2(2),2(3),2(4),2(5),2(6)-hexahydro-1(1),2(1):2(3),3(1)-terphenyl	ChEBI
1,1',1''-(1,3,5-Cyclohexanetriyl)trisbenzene, 9ci	HMDB

Chemical Formula

C₂₄H₂₄

Average Molecular Mass

312.447 g/mol

Monoisotopic Mass

312.188 g/mol

CAS Registry Number

17342-60-8

IUPAC Name

(3,5-diphenylcyclohexyl)benzene

Traditional Name

1,3,5-triphenylcyclohexane

SMILES

C1C(CC(CC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C24H24/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15,22-24H,16-18H2

InChI Key

YVPJVAWPIRGOJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

benzenes (CHEBI:79936 )

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	4.6e-06 g/L	ALOGPS
logP	7.12	ALOGPS
logP	6.93	ChemAxon
logS	-7.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.54 m³·mol⁻¹	ChemAxon
Polarizability	38.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0k96-1930000000-b73427519e0ad3fd45a4	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-207ab49164efa7cac42b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2479000000-ffe4d815c1af5f998260	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-1930000000-de707340a36f02d89466	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-29e5b43fe1f2f26994de	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-7694e7ad27192a066fa6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fr-4295000000-419d029a3caadcf391a9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0019000000-f8d83043c3a9d25cc009	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0289000000-ba0efa37f54322ff743f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0019-1391000000-08d1864ef929f344eedb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-0f78b929d2d04808df37	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0009000000-55a34f2b6ae6a0c7dbb9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2194000000-001340a5a40dda424e4d	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2308.0 Log mg/kg [1300:4100]	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
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	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	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.491 Applicability Domain 0.5 Statistical Significance 0.0019 Supporting Reference Compounds 315 E-value 14.48
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.448 Applicability Domain 0.5 Statistical Significance 0.0017 Supporting Reference Compounds 241 E-value 13.2344
Click to view 3D structure	Lysine-specific histone demethylase 1A	O60341	Humans	Predicted (SEA)	Prediction Confidence Score 0.416 Applicability Domain 0.5 Statistical Significance 7.80e-04 Supporting Reference Compounds 85 E-value 6.07224
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.403 Applicability Domain 0.5 Statistical Significance 0.0078 Supporting Reference Compounds 825 E-value 60.7224
Click to view 3D structure	Vesicular acetylcholine transporter	Q16572	Humans	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.438 Statistical Significance 4.20e-04 Supporting Reference Compounds 23 E-value 3.26967
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.388 Applicability Domain 0.438 Statistical Significance 0.0144 Supporting Reference Compounds 562 E-value 112.259
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	Prediction Confidence Score 0.381 Applicability Domain 0.5 Statistical Significance 8.00e-04 Supporting Reference Compounds 150 E-value 6.22794
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.374 Applicability Domain 0.48 Statistical Significance 0.0188 Supporting Reference Compounds 528 E-value 146.668
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.366 Applicability Domain 0.438 Statistical Significance 0.0058 Supporting Reference Compounds 203 E-value 44.9968
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.363 Applicability Domain 0.5 Statistical Significance 0.021 Supporting Reference Compounds 823 E-value 163.25
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.359 Applicability Domain 0.48 Statistical Significance 0.0299 Supporting Reference Compounds 955 E-value 233.158
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.358 Applicability Domain 0.375 Statistical Significance 0.0069 Supporting Reference Compounds 207 E-value 53.6381
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.352 Applicability Domain 0.5 Statistical Significance 0.0183 Supporting Reference Compounds 686 E-value 142.62
Click to view 3D structure	Vesicular acetylcholine transporter	P81721	Torpedo californica	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.375 Statistical Significance 4.00e-04 Supporting Reference Compounds 10 E-value 3.11397
Click to view 3D structure	Vesicular acetylcholine transporter	Q62666	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.35 Applicability Domain 0.375 Statistical Significance 4.70e-04 Supporting Reference Compounds 21 E-value 3.65891
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.5 Statistical Significance 0.0181 Supporting Reference Compounds 229 E-value 140.751
Click to view 3D structure	Trace amine-associated receptor 1	Q96RJ0	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.5 Statistical Significance 0.0017 Supporting Reference Compounds 63 E-value 13.3122
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.438 Statistical Significance 0.0171 Supporting Reference Compounds 297 E-value 133.122
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.48 Statistical Significance 0.0373 Supporting Reference Compounds 541 E-value 290.3
Click to view 3D structure	D(3) dopamine receptor	P19020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.48 Statistical Significance 0.0191 Supporting Reference Compounds 145 E-value 149.003
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.4 Statistical Significance 0.0737 Supporting Reference Compounds 1103 E-value 574.06
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.5 Statistical Significance 0.005 Supporting Reference Compounds 66 E-value 39.0803
Click to view 3D structure	Sigma intracellular receptor 2	Q5U3Y7	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.5 Statistical Significance 0.0177 Supporting Reference Compounds 110 E-value 137.715
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.364 Statistical Significance 0.0231 Supporting Reference Compounds 206 E-value 179.598
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.324 Statistical Significance 0.0117 Supporting Reference Compounds 112 E-value 91.0057