Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 21:22:57 UTC |
---|
Update Date | 2021-09-26 22:51:48 UTC |
---|
HMDB ID | HMDB0244205 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 1,4-Diacetoxy-2,3-dicyanobenzene |
---|
Description | 1,4-Diacetoxy-2,3-dicyanobenzene, also known as DADCB, belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Based on a literature review very few articles have been published on 1,4-Diacetoxy-2,3-dicyanobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,4-diacetoxy-2,3-dicyanobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,4-Diacetoxy-2,3-dicyanobenzene 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 | CC(=O)OC1=C(C#N)C(C#N)=C(OC(C)=O)C=C1 InChI=1S/C12H8N2O4/c1-7(15)17-11-3-4-12(18-8(2)16)10(6-14)9(11)5-13/h3-4H,1-2H3 |
---|
Synonyms | |
---|
Chemical Formula | C12H8N2O4 |
---|
Average Molecular Weight | 244.206 |
---|
Monoisotopic Molecular Weight | 244.048406746 |
---|
IUPAC Name | 4-(acetyloxy)-2,3-dicyanophenyl acetate |
---|
Traditional Name | 4-(acetyloxy)-2,3-dicyanophenyl acetate |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(=O)OC1=C(C#N)C(C#N)=C(OC(C)=O)C=C1 |
---|
InChI Identifier | InChI=1S/C12H8N2O4/c1-7(15)17-11-3-4-12(18-8(2)16)10(6-14)9(11)5-13/h3-4H,1-2H3 |
---|
InChI Key | VXDCGBVAZDYTFK-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenol esters |
---|
Sub Class | Not Available |
---|
Direct Parent | Phenol esters |
---|
Alternative Parents | |
---|
Substituents | - Phenol ester
- Phenoxy compound
- Benzonitrile
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Carboxylic acid ester
- Carboxylic acid derivative
- Carbonitrile
- Nitrile
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
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 |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Diacetoxy-2,3-dicyanobenzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6x-9750000000-5872a844f1957d7eabf4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,4-Diacetoxy-2,3-dicyanobenzene 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 - 1,4-Diacetoxy-2,3-dicyanobenzene 10V, Positive-QTOF | splash10-0002-0090000000-1fec4f7784dde4ddbda6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Diacetoxy-2,3-dicyanobenzene 20V, Positive-QTOF | splash10-114i-0940000000-34659a4343d91fd052e6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Diacetoxy-2,3-dicyanobenzene 40V, Positive-QTOF | splash10-0a4i-2900000000-04464a6b164ba7f4a189 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Diacetoxy-2,3-dicyanobenzene 10V, Negative-QTOF | splash10-0zfr-0690000000-31370149f6d38b40abe9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Diacetoxy-2,3-dicyanobenzene 20V, Negative-QTOF | splash10-0a4i-0930000000-53d616567363e24d5a19 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,4-Diacetoxy-2,3-dicyanobenzene 40V, Negative-QTOF | splash10-0a4i-0900000000-485961fc6fad62566393 | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 118408 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 134319 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
|
---|