Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 23:36:35 UTC |
---|
Update Date | 2021-09-26 22:55:46 UTC |
---|
HMDB ID | HMDB0246593 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 4-Vinylcyclohexene dioxide |
---|
Description | 4-vinylcyclohexene dioxide 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. Based on a literature review a small amount of articles have been published on 4-vinylcyclohexene dioxide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-vinylcyclohexene dioxide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Vinylcyclohexene dioxide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | InChI=1S/C8H12O2/c1-2-6-7(10-6)3-5(1)8-4-9-8/h5-8H,1-4H2 |
---|
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 Weight | 140.182 |
---|
Monoisotopic Molecular Weight | 140.083729626 |
---|
IUPAC Name | 3-(oxiran-2-yl)-7-oxabicyclo[4.1.0]heptane |
---|
Traditional Name | 4-vinylcyclohexene diepoxide |
---|
CAS Registry Number | Not Available |
---|
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 | |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 4-Vinylcyclohexene dioxide GC-MS (Non-derivatized) - 70eV, Positive | splash10-001u-9100000000-f6c6162e373bc108d768 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Vinylcyclohexene dioxide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 10V, Positive-QTOF | splash10-0006-1900000000-25aa30120532b97dac50 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 20V, Positive-QTOF | splash10-022c-4900000000-54b4fa8f2faf159b72f8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 40V, Positive-QTOF | splash10-014m-9000000000-7f59f84070d389cadadc | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 10V, Negative-QTOF | splash10-000i-0900000000-75e71238d9c47d0f494f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 20V, Negative-QTOF | splash10-000i-1900000000-9f89c997df990feafc3e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 40V, Negative-QTOF | splash10-00ke-9000000000-983862341ae3c6bb7483 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 10V, Positive-QTOF | splash10-0006-0900000000-9b661c4faae5dc66ee0e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 20V, Positive-QTOF | splash10-00dl-0900000000-e7a7f2df4dc3ff3443bc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 40V, Positive-QTOF | splash10-006x-1900000000-fe5566847d4a99e29e2c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 10V, Negative-QTOF | splash10-000i-2900000000-20de1726e0e3ee3aafe6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 20V, Negative-QTOF | splash10-000i-0900000000-32c463be54c70cefde5d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Vinylcyclohexene dioxide 40V, Negative-QTOF | splash10-000l-6900000000-ec83bb2ac056227ac759 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
|
---|