Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:38:14 UTC |
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Update Date | 2021-09-26 22:57:25 UTC |
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HMDB ID | HMDB0247634 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Bisphenol A bis(2-hydroxyethyl)ether |
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Description | Bisphenol A bis(2-hydroxyethyl)ether, also known as bisphenol a ethoxylate or 2,2-bis[4-(2-hydroxyethoxy)phenyl]propane, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Bisphenol A bis(2-hydroxyethyl)ether. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bisphenol a bis(2-hydroxyethyl)ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bisphenol A bis(2-hydroxyethyl)ether 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. |
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Structure | CC(C)(C1=CC=C(OCCO)C=C1)C1=CC=C(OCCO)C=C1 InChI=1S/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3 |
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Synonyms | Value | Source |
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Bisphenol a ethoxylate | Kegg | 2,2-Bis[4-(2-hydroxyethoxy)phenyl]propane | Kegg | Bisphenol a ethoxylic acid | Generator |
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Chemical Formula | C19H24O4 |
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Average Molecular Weight | 316.397 |
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Monoisotopic Molecular Weight | 316.167459253 |
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IUPAC Name | 2-(4-{2-[4-(2-hydroxyethoxy)phenyl]propan-2-yl}phenoxy)ethan-1-ol |
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Traditional Name | bisphenol A ethoxylate |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C1=CC=C(OCCO)C=C1)C1=CC=C(OCCO)C=C1 |
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InChI Identifier | InChI=1S/C19H24O4/c1-19(2,15-3-7-17(8-4-15)22-13-11-20)16-5-9-18(10-6-16)23-14-12-21/h3-10,20-21H,11-14H2,1-2H3 |
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InChI Key | UUAGPGQUHZVJBQ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Phenylpropane
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Ether
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kii-0493000000-594a8e62852ea305458e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 10V, Positive-QTOF | splash10-014i-1039000000-6f4b8f88fcb7f8b62e19 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 20V, Positive-QTOF | splash10-00kb-7296000000-3ac30a2ba0c5efcaa438 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 40V, Positive-QTOF | splash10-052b-5390000000-ee3e1d400df34c26cc35 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 10V, Negative-QTOF | splash10-014i-0049000000-b2ec6ef2ceb0f5e7c25e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 20V, Negative-QTOF | splash10-00di-0091000000-3eb4d87a4e4b5364b3eb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 40V, Negative-QTOF | splash10-004i-1290000000-dbc1e4939d92ac8f3906 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 10V, Positive-QTOF | splash10-00bi-0590000000-e39ef6636f980b859b7f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 20V, Positive-QTOF | splash10-00kk-3940000000-d93e79657095b80be079 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 40V, Positive-QTOF | splash10-002r-1960000000-7913227c605461427530 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 10V, Negative-QTOF | splash10-004i-0090000000-083809485f747ba1ea29 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 20V, Negative-QTOF | splash10-0f96-5090000000-32e12dae93eb8e10dba5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bisphenol A bis(2-hydroxyethyl)ether 40V, Negative-QTOF | splash10-004i-0090000000-90bbee923915d81ba797 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 55770 |
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KEGG Compound ID | C14347 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 61909 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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 ]
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