ContaminantDB: Vinyl cyclohexene dioxide

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:59:34 UTC

Update Date

2016-11-09 01:13:56 UTC

Accession Number

CHEM009175

Identification

Common Name

Vinyl cyclohexene dioxide

Class

Small Molecule

Description

The diepoxide of 4-vinylcyclohexene.

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 2B
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Epoxyethyl-3,4-epoxycyclohexane	ChEBI
1-Ethyleneoxy-3,4-epoxycyclohexane	ChEBI
1-Vinyl-3-cyclohexene dioxide	ChEBI
3-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane	ChEBI
3-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane	ChEBI
3-Oxiranyl-7-oxabicyclo(4.1.0)heptane	ChEBI
4-(1,2-Epoxyethyl)-7-oxabicyclo(4.1.0)heptane	ChEBI
4-(Epoxyethyl)-7-oxabicyclo(4.1.0)heptane	ChEBI
4-Vinyl-1,2-cyclohexene diepoxide	ChEBI
4-Vinyl-1-cyclohexene dioxide	ChEBI
4-Vinylcyclohexene diepoxide	ChEBI
Vinyl cyclohexene diepoxide	ChEBI
Vinyl cyclohexene dioxide	ChEBI
Vinyl cyclohexane diepoxide	MeSH
Vinylcyclohexene diepoxide	MeSH

Chemical Formula

C₈H₁₂O₂

Average Molecular Mass

140.182 g/mol

Monoisotopic Mass

140.084 g/mol

CAS Registry Number

106-87-6

IUPAC Name

3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane

Traditional Name

4-vinylcyclohexene diepoxide

SMILES

C1OC1C1CCC2OC2C1

InChI Identifier

InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2

InChI Key

OECTYKWYRCHAKR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as oxepanes. Oxepanes are compounds containing an oxepane ring, which is a seven-member saturated aliphatic heterocycle with one oxygen and six carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxepanes

Sub Class

Not Available

Direct Parent

Oxepanes

Alternative Parents

Substituents

Oxepane
Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

epoxide (CHEBI:59001 )

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	5.5 g/L	ALOGPS
logP	0.85	ALOGPS
logP	0.83	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	25.06 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.98 m³·mol⁻¹	ChemAxon
Polarizability	15.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001u-9100000000-f6c6162e373bc108d768	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-25aa30120532b97dac50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022c-4900000000-54b4fa8f2faf159b72f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014m-9000000000-7f59f84070d389cadadc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-75e71238d9c47d0f494f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1900000000-9f89c997df990feafc3e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ke-9000000000-983862341ae3c6bb7483	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-9b661c4faae5dc66ee0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-0900000000-e7a7f2df4dc3ff3443bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-1900000000-fe5566847d4a99e29e2c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-20de1726e0e3ee3aafe6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-32c463be54c70cefde5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-6900000000-ec83bb2ac056227ac759	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	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

Vinylcyclohexene dioxide

Chemspider ID

7545

ChEBI ID

59001

PubChem Compound ID

Not Available

Kegg Compound ID

C19311

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=3356477

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=7496092

Vinyl cyclohexene dioxide (CHEM009175)

Structure for CHEM009175: Vinyl cyclohexene dioxide