2-(4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl)-5-(3-((2-ethylhexyl)oxy)-2-hydroxypropoxy)phenol (CED0179968)

Record Information

Version

1.0

Creation Date

2016-06-03 12:42:33 UTC

Update Date

2026-08-22 11:55:27 UTC

Accession Number

CHEM044948

Identification

Common Name

2-(4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl)-5-(3-((2-ethylhexyl)oxy)-2-hydroxypropoxy)phenol

Class

Small Molecule

Description

2-(4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl)-5-(3-((2-ethylhexyl)oxy)-2-hydroxypropoxy)phenol belongs to the phenol ethers, a class of benzenoids within the organic compounds. With an average molecular weight of 583.77 g/mol, 2-(4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl)-5-(3-((2-ethylhexyl)oxy)-2-hydroxypropoxy)phenol is a heavy molecule. Its chemical formula is C36H45N3O4. Industrially, this compound is used as a UV stabilizer. It has been recorded in two sources, including drinking water and water supply, as well as building and construction materials such as sunshades, awnings, or outside screens. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅N₃O₄

Average Molecular Mass

583.773 g/mol

Monoisotopic Mass

583.341 g/mol

CAS Registry Number

137658-79-8

IUPAC Name

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-{3-[(2-ethylhexyl)oxy]-2-hydroxypropoxy}phenol

Traditional Name

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-{3-[(2-ethylhexyl)oxy]-2-hydroxypropoxy}phenol

SMILES

CCCCC(CC)COCC(O)COC1=CC(O)=C(C=C1)C1=NC(=NC(=N1)C1=C(C)C=C(C)C=C1)C1=C(C)C=C(C)C=C1

InChI Identifier

InChI=1S/C36H45N3O4/c1-7-9-10-27(8-2)20-42-21-28(40)22-43-29-13-16-32(33(41)19-29)36-38-34(30-14-11-23(3)17-25(30)5)37-35(39-36)31-15-12-24(4)18-26(31)6/h11-19,27-28,40-41H,7-10,20-22H2,1-6H3

InChI Key

WYLMGXULBMHUDT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
M-xylene
Xylene
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Glycerol ether
Monocyclic benzene moiety
1,3,5-triazine
Triazine
Heteroaromatic compound
Secondary alcohol
Dialkyl ether
Ether
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.81	ALOGPS
logP	10.64	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	6.67	ChemAxon
pKa (Strongest Basic)	-0.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.59 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	206.52 m³·mol⁻¹	ChemAxon
Polarizability	69.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0502090000-a18497400aefafb13549	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08gi-7903340000-d4abe2a12189bdaac53c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bu4-9707000000-ae53b195ccda2e17378e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001j-0305190000-b274b26201c7be81e10d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0209000000-b853cf2280c52e7812a7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00mk-1009000000-2fe916c0f5afe8db537a	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2737.0	Log mg/kg	[1500:4900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available

Pathways

0 pathways

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	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	27.5586
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	34.1758
Click to view 3D structure	Beta-1 adrenergic receptor	P18090	Rattus norvegicus	Predicted (SEA)	61.5009
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	721.974
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	481.03
Click to view 3D structure	Polyunsaturated fatty acid 5-lipoxygenase	P09917	Humans	Predicted (SEA)	1036.1
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	185.437
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	2337.81
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	6004.35
Click to view 3D structure	Beta-1 adrenergic receptor	P34971	Mus musculus	Predicted (SEA)	77.6935
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	2862.91
Click to view 3D structure	Peroxisomal acyl-coenzyme A oxidase 1	P07872	Rattus norvegicus	Predicted (SEA)	189.018
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	5295.85
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	5516.47
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	6615.08
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	4846.58
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	4693.92
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	4033.91
Click to view 3D structure	Cysteinyl leukotriene receptor 1	Q2NNR5	Cavia porcellus	Predicted (SEA)	279.634
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase kinase 4	O95819	Humans	Predicted (SEA)	5125.52
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	4845.02
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	2695.14
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	2908.29
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	2772.83
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	4033.76