ContaminantDB: Phenoxathiin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:52:33 UTC

Update Date

2016-11-09 01:15:31 UTC

Accession Number

CHEM017033

Identification

Common Name

Phenoxathiin

Class

Small Molecule

Description

Phenoxathiin (dibenzooxathiane) C12H8OS is a heterocyclic compound of molecular weight 200.25632 g/mol with the CAS Registry Number 262-20-4.Diphenyl ether is a starting material in the production of phenoxathiin via the Ferrario reaction. Phenoxathiin is used in polyamide and polyimide production.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Phenoxathiin	MeSH

Chemical Formula

C₁₂H₈OS

Average Molecular Mass

200.260 g/mol

Monoisotopic Mass

200.030 g/mol

CAS Registry Number

262-20-4

IUPAC Name

phenoxathiine

Traditional Name

phenothioxin

SMILES

O1C2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/C12H8OS/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8H

InChI Key

GJSGGHOYGKMUPT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenoxathiins. These are polycyclic aromatic compounds containing a phenoxathiin moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxathiin ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxathiins

Sub Class

Phenoxathiins

Direct Parent

Phenoxathiins

Alternative Parents

Substituents

Phenoxathiin
Diarylthioether
Diaryl ether
Aryl thioether
Benzenoid
1,4-oxathiin
Oxacycle
Thioether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.04 g/L	ALOGPS
logP	4.2	ALOGPS
logP	3.69	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	58.92 m³·mol⁻¹	ChemAxon
Polarizability	21.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-e7295311f463e326d41f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-d9a739b51084dede1e29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0190000000-ba152c7af07c82694f1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-fa67fe3ffce084770b92	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-21d0db4f4de9efb1de50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-1900000000-12f54e6daaf946e39a85	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Phenoxathiin

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9217

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Phenoxathiin (CHEM017033)

Structure for CHEM017033: Phenoxathiin