1,4-Bis[2-(3,5-dichloropyridyloxy)]benzene (CED0054946)

Record Information

Version

1.0

Creation Date

2016-05-22 03:24:15 UTC

Update Date

2026-08-19 18:04:39 UTC

SynCED ID

CED0054946

Secondary Accession Numbers

CHEM016244

Identification

Common Name

1,4-Bis[2-(3,5-dichloropyridyloxy)]benzene

Class

Small Molecule

Description

1,4-Bis[2-(3,5-dichloropyridyloxy)]benzene belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This organic oxygen compound has the formula C16H8Cl4N2O2 and an average molecular weight of 402.06 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-BDPOB	MeSH
1,4-Bis(2-(3,5-dichloropyridyloxy))benzene	MeSH

Chemical Formula

C₁₆H₈Cl₄N₂O₂

Average Molecular Mass

402.059 g/mol

Monoisotopic Mass

399.934 g/mol

CAS Registry Number

76150-91-9

IUPAC Name

3,5-dichloro-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}pyridine

Traditional Name

3,5-dichloro-2-{4-[(3,5-dichloropyridin-2-yl)oxy]phenoxy}pyridine

SMILES

ClC1=CC(Cl)=C(OC2=CC=C(OC3=C(Cl)C=C(Cl)C=N3)C=C2)N=C1

InChI Identifier

InChI=1S/C16H8Cl4N2O2/c17-9-5-13(19)15(21-7-9)23-11-1-2-12(4-3-11)24-16-14(20)6-10(18)8-22-16/h1-8H

InChI Key

BAFKRPOFIYPKBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Phenoxy compound
Phenol ether
Polyhalopyridine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
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

carcinogenic agent (PMC9052153 )?A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
hepatotoxic agent (PMC8645941 )?A role played by a chemical compound exihibiting itself through the ability to induce damage to the liver in animals.
agonist (PMC6002932 , PMC2721020 )?
androstane receptor agonist (PMC7982502 , PMC7982502 )?
activator (PMC4008524 , PMC3518931 )?

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	0.0018 g/L	ALOGPS
logP	6	ALOGPS
logP	6.14	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.24 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.07 m³·mol⁻¹	ChemAxon
Polarizability	36.23 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0udi-2896300000-8d8b84cba55aadd27c74	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	splash10-0udi-0000900000-c7f9cc13efd83bac7ef0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000900000-7e404efadd3c1e30c67f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-9344300000-688635dbab7274bfff91	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0019000000-aeb6ffd54e77aedb6a93	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0009000000-91ec55f8b911b8ffe749	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0cgi-7944000000-752a7795812b57232b0a	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
554.0 Log mg/kg [310:990]	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
type 2 diabetes mellitus	Has Therapeutic Effect On	Not Available	Not Available	PMC9912049
hepatomegaly	Associated With?	increase	Not Available	PMC7982502
Abnormality of mitochondrial metabolism	Associated With?	Not Available	Not Available	PMC5552365
Hypertrophy	Associated With?	Not Available	Not Available	PMC9194659

Exposure Sources

Source ID	Source	Sector	Reference
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
CEDs00745	Corn Oil	Agriculture & land management	PMC7784963 , PMC9194659

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	Nuclear receptor subfamily 1 group I member 3	Q14994	Humans	Known	Not Available
Click to view 3D structure	ACCase	H9BT73	Alopecurus japonicus	Predicted (SEA)	Prediction Confidence Score 0.426 Applicability Domain 0.426 Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.328 Applicability Domain 0.388 Statistical Significance 0.067 Supporting Reference Compounds 1245 E-value 521.668
Click to view 3D structure	C-C chemokine receptor type 2	P41597	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.388 Statistical Significance 0.0035 Supporting Reference Compounds 72 E-value 26.9358
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.388 Statistical Significance 0.1781 Supporting Reference Compounds 1538 E-value 1386.88
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.388 Statistical Significance 0.0894 Supporting Reference Compounds 825 E-value 696.05
Click to view 3D structure	C-C chemokine receptor type 4	P51679	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.315 Statistical Significance 0.0024 Supporting Reference Compounds 36 E-value 18.5281
Click to view 3D structure	Superoxide dismutase [Cu-Zn]	P00441	Humans	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.262 Low confidence Statistical Significance 9.90e-04 Supporting Reference Compounds 1 E-value 7.70707
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.311 Statistical Significance 0.3548 Supporting Reference Compounds 1130 E-value 2762.25
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.283 Low confidence Statistical Significance 0.3516 Supporting Reference Compounds 1301 E-value 2737.49
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.311 Statistical Significance 0.2882 Supporting Reference Compounds 793 E-value 2243.77
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.311 Statistical Significance 0.3105 Supporting Reference Compounds 967 E-value 2417.06
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.292 Low confidence Statistical Significance 0.4808 Supporting Reference Compounds 1498 E-value 3742.99
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	Prediction Confidence Score 0.254 Applicability Domain 0.283 Low confidence Statistical Significance 0.4038 Supporting Reference Compounds 1660 E-value 3143.86
Click to view 3D structure	Receptor tyrosine-protein kinase erbB-2	P04626	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.283 Low confidence Statistical Significance 0.3041 Supporting Reference Compounds 674 E-value 2367.24
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.283 Low confidence Statistical Significance 0.367 Supporting Reference Compounds 905 E-value 2857.3
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.283 Low confidence Statistical Significance 0.4385 Supporting Reference Compounds 1130 E-value 3414.0
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.261 Low confidence Statistical Significance 0.2236 Supporting Reference Compounds 593 E-value 1740.4
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.359 Statistical Significance 0.0375 Supporting Reference Compounds 150 E-value 291.857
Click to view 3D structure	Eosinophil peroxidase	P49290	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.359 Statistical Significance 1.10e-04 Supporting Reference Compounds 2 E-value 0.856341
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.283 Low confidence Statistical Significance 0.2887 Supporting Reference Compounds 519 E-value 2247.2
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.265 Low confidence Statistical Significance 0.3924 Supporting Reference Compounds 906 E-value 3054.57
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.265 Low confidence Statistical Significance 0.3574 Supporting Reference Compounds 742 E-value 2782.56
Click to view 3D structure	Vascular endothelial growth factor receptor 2	Q5GIT4	Danio rerio	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.283 Low confidence Statistical Significance 0.007 Supporting Reference Compounds 4 E-value 54.1831
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.261 Low confidence Statistical Significance 0.3543 Supporting Reference Compounds 955 E-value 2758.12
Click to view 3D structure	Macrophage colony-stimulating factor 1 receptor	P07333	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.255 Low confidence Statistical Significance 0.4055 Supporting Reference Compounds 833 E-value 3156.71
Click to view 3D structure	Estrogen receptor	P03372	Humans	Known	Not Available
Click to view 3D structure	Stromal cell-derived factor 1	P48061	Humans	Known	Not Available
Click to view 3D structure	SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily B member 1	Q12824	Humans	Known	Not Available