2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol (CED0301002)

Record Information

Version

1.0

Creation Date

2026-08-31 15:55:30 UTC

Update Date

2026-08-31 15:55:30 UTC

SynCED ID

CED0301002

Secondary Accession Numbers

CHEM346590

Identification

Common Name

2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol

Class

Small Molecule

Description

2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is a chemical compound with the formula C30H34F3N3O. With an average molecular weight of 509.60 g/mol, 2-(2-phenylpropan-2-yl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄F₃N₃O

Average Molecular Mass

Not Available

Monoisotopic Mass

509.265 g/mol

CAS Registry Number

207738-63-4

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)C(F)(F)F)O)C(C)(C)C4=CC=CC=C4

InChI Identifier

InChI=1S/C30H34F3N3O/c1-27(2,3)18-28(4,5)21-15-22(29(6,7)19-11-9-8-10-12-19)26(37)25(17-21)36-34-23-14-13-20(30(31,32)33)16-24(23)35-36/h8-17,37H,18H2,1-7H3

InChI Key

NEAHJFGPHPHWND-UHFFFAOYSA-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
809.0 Log mg/kg [450:1400]	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
CEDs000514	Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.	Electrical & Electronic Equipment	PubChem
CEDs000581	Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.	Industrial manufacturing & chemical processing	PubChem
CEDs000619	Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000689	Glass Fibres?Glass fibres are composed of fine strands of glass, commonly utilized for their tensile strength and lightweight properties.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber 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	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.264 Low confidence Statistical Significance 0.4303 Supporting Reference Compounds 668 E-value 3350.01
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.25 Low confidence Statistical Significance 0.4051 Supporting Reference Compounds 823 E-value 3153.75
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.25 Low confidence Statistical Significance 0.2676 Supporting Reference Compounds 487 E-value 2083.48
Click to view 3D structure	Sphingosine 1-phosphate receptor 5	Q9H228	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.264 Low confidence Statistical Significance 0.0637 Supporting Reference Compounds 49 E-value 495.666
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.244 Low confidence Statistical Significance 0.739 Supporting Reference Compounds 1538 E-value 5752.75
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.264 Low confidence Statistical Significance 0.6209 Supporting Reference Compounds 1660 E-value 4833.81
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	P35396	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.262 Low confidence Statistical Significance 0.0233 Supporting Reference Compounds 28 E-value 181.778
Click to view 3D structure	Cyclin-dependent kinase 8	P49336	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.264 Low confidence Statistical Significance 0.3614 Supporting Reference Compounds 367 E-value 2813.16
Click to view 3D structure	G protein-coupled receptor kinase 5	P34947	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.264 Low confidence Statistical Significance 0.2869 Supporting Reference Compounds 243 E-value 2233.49
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.241 Low confidence Statistical Significance 0.5976 Supporting Reference Compounds 825 E-value 4652.58
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.241 Low confidence Statistical Significance 0.7248 Supporting Reference Compounds 1245 E-value 5642.28
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.253 Low confidence Statistical Significance 0.3906 Supporting Reference Compounds 562 E-value 3040.95
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.247 Low confidence Statistical Significance 0.5784 Supporting Reference Compounds 967 E-value 4502.88
Click to view 3D structure	5-hydroxytryptamine receptor 1B	P28564	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.25 Low confidence Statistical Significance 0.1326 Supporting Reference Compounds 154 E-value 1032.28
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.25 Low confidence Statistical Significance 0.2496 Supporting Reference Compounds 340 E-value 1943.43
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	P23204	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.262 Low confidence Statistical Significance 0.0441 Supporting Reference Compounds 38 E-value 343.471
Click to view 3D structure	ATP-dependent Clp protease proteolytic subunit	Q5F914	Neisseria gonorrhoeae	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.228 Low confidence Statistical Significance 0.0038 Supporting Reference Compounds 1 E-value 29.5827
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.257 Low confidence Statistical Significance 0.5712 Supporting Reference Compounds 906 E-value 4446.67
Click to view 3D structure	Tyrosine-protein kinase JAK3	P52333	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.247 Low confidence Statistical Significance 0.588 Supporting Reference Compounds 961 E-value 4577.77
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.25 Low confidence Statistical Significance 0.2611 Supporting Reference Compounds 386 E-value 2032.64
Click to view 3D structure	Focal adhesion kinase 1	Q05397	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.247 Low confidence Statistical Significance 0.5048 Supporting Reference Compounds 615 E-value 3930.22
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.264 Low confidence Statistical Significance 0.0779 Supporting Reference Compounds 126 E-value 606.523
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.253 Low confidence Statistical Significance 0.6554 Supporting Reference Compounds 1498 E-value 5102.08
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.25 Low confidence Statistical Significance 0.4196 Supporting Reference Compounds 707 E-value 3266.55
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.253 Low confidence Statistical Significance 0.2633 Supporting Reference Compounds 541 E-value 2049.69