2,3-Dihydrothieno[3,4-b][1,4]dioxine (CED0124236)

Record Information

Version

1.0

Creation Date

2016-05-19 03:10:42 UTC

Update Date

2026-08-23 13:13:39 UTC

Accession Number

CHEM009759

Identification

Common Name

2,3-Dihydrothieno[3,4-b][1,4]dioxine

Class

Small Molecule

Description

2,3-Dihydrothieno[3,4-b][1,4]dioxine is an organic compound with the chemical formula C6H6O2S and an average molecular weight of 142.17 g/mol. 2,3-Dihydrothieno[3,4-b][1,4]dioxine belongs to the ethers, a subclass of organooxygen compounds within the organic compounds. This substance has been found in or released from 21 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, coils, adjustable resistors, auxiliary devices, and communication cables or conductors, among 13 other items. Additionally, it is found in building and construction materials such as fencing and ceilings. It has also been identified in household cleaning and consumer products, specifically pipe accessories.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Ethylenedioxythiophene	MeSH

Chemical Formula

C₆H₆O₂S

Average Molecular Mass

142.170 g/mol

Monoisotopic Mass

142.009 g/mol

CAS Registry Number

126213-50-1

IUPAC Name

2H,3H-thieno[3,4-b][1,4]dioxine

Traditional Name

2H,3H-thieno[3,4-b][1,4]dioxine

SMILES

C1COC2=CSC=C2O1

InChI Identifier

InChI=1S/C6H6O2S/c1-2-8-6-4-9-3-5(6)7-1/h3-4H,1-2H2

InChI Key

GKWLILHTTGWKLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Alkyl aryl ethers

Alternative Parents

Substituents

Alkyl aryl ether
Para-dioxin
Heteroaromatic compound
Thiophene
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.25 g/L	ALOGPS
logP	1.76	ALOGPS
logP	1.27	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	34.12 m³·mol⁻¹	ChemAxon
Polarizability	13.64 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-21c55c4e311d6dcf597e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-9c6f02fc826932e1ce87	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9000000000-8bb76c08fa863ee17490	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-9b733980936a9d3b1f80	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1900000000-bd5cf8689f09aad743ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003u-9000000000-fceae5ea06ecf7ae3e1b	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

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
496	Fencing	Building & Construction	Not Available
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
512	Contacts	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
656	Snap Fasteners	Textiles, leather & furnishings	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	Dehydrogenase/reductase SDR family member 9	Q8VD48	Rattus norvegicus	Predicted (SEA)	40.5594
Click to view 3D structure	Folliculin-interacting protein 1	Q8TF40	Humans	Predicted (SEA)	33.0081
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	7347.64
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	4616.54
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	6978.25
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Q9Y463	Humans	Predicted (SEA)	6688.57
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	7239.35
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7233.2
Click to view 3D structure	Dual specificity protein kinase CLK1	P49759	Humans	Predicted (SEA)	6155.07
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	P42336	Humans	Predicted (SEA)	6713.64
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	6831.19
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	O00329	Humans	Predicted (SEA)	6781.45
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	Humans	Predicted (SEA)	6763.38
Click to view 3D structure	Serine/threonine-protein kinase pim-1	P11309	Humans	Predicted (SEA)	7420.12
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	P42338	Humans	Predicted (SEA)	6727.81
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	7373.64
Click to view 3D structure	Serine/threonine-protein kinase mTOR	P42345	Humans	Predicted (SEA)	6855.48
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	7502.72
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 2	Q92630	Humans	Predicted (SEA)	6477.29
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	7016.94
Click to view 3D structure	D(1A) dopamine receptor	P21728	Humans	Predicted (SEA)	7133.17
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	6833.92
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	7529.58
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	6755.44
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	7179.57