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 03:54:11 UTC |
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Update Date | 2021-09-26 23:00:12 UTC |
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HMDB ID | HMDB0249391 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate |
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Description | methyl 2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. Based on a literature review very few articles have been published on methyl 2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 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 | COC(=O)COC1=CC=C(CC(C)NCC(O)C2=CC(Cl)=CC=C2)C=C1 InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3 |
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Synonyms | Value | Source |
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Methyl 2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetic acid | Generator | Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetic acid | Generator | BRL 35135, Hydrombromide, (r*,r*)-(+-)-isomer | MeSH |
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Chemical Formula | C20H24ClNO4 |
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Average Molecular Weight | 377.87 |
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Monoisotopic Molecular Weight | 377.139386 |
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IUPAC Name | methyl 2-[4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxy]acetate |
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Traditional Name | methyl 4-(2-{[2-(3-chlorophenyl)-2-hydroxyethyl]amino}propyl)phenoxyacetate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)COC1=CC=C(CC(C)NCC(O)C2=CC(Cl)=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C20H24ClNO4/c1-14(22-12-19(23)16-4-3-5-17(21)11-16)10-15-6-8-18(9-7-15)26-13-20(24)25-2/h3-9,11,14,19,22-23H,10,12-13H2,1-2H3 |
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InChI Key | ZFLBZHXQAMUEFS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenoxyacetic acid derivatives. Phenoxyacetic acid derivatives are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative. |
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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 | Phenoxyacetic acid derivatives |
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Direct Parent | Phenoxyacetic acid derivatives |
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Alternative Parents | |
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Substituents | - Phenoxyacetate
- Amphetamine or derivatives
- Phenylpropane
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Aralkylamine
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Methyl ester
- 1,2-aminoalcohol
- Amino acid or derivatives
- Carboxylic acid ester
- Secondary alcohol
- Carboxylic acid derivative
- Secondary amine
- Secondary aliphatic amine
- Ether
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Organic nitrogen compound
- Carbonyl group
- Aromatic alcohol
- Hydrocarbon derivative
- Organic oxide
- Amine
- Organonitrogen compound
- Organopnictogen compound
- Organohalogen compound
- Organochloride
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,1TMS,isomer #1 | COC(=O)COC1=CC=C(CC(C)NCC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)C=C1 | 2827.2 | Semi standard non polar | 33892256 | Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,1TMS,isomer #1 | COC(=O)COC1=CC=C(CC(C)NCC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)C=C1 | 2710.7 | Standard non polar | 33892256 | Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,1TMS,isomer #1 | COC(=O)COC1=CC=C(CC(C)NCC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)C=C1 | 3706.8 | Standard polar | 33892256 | Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TMS,isomer #1 | COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C)C=C1 | 2942.6 | Semi standard non polar | 33892256 | Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TMS,isomer #1 | COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C)C=C1 | 2794.7 | Standard non polar | 33892256 | Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TMS,isomer #1 | COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C)C=C1 | 3532.7 | Standard polar | 33892256 | Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TBDMS,isomer #1 | COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1 | 3404.2 | Semi standard non polar | 33892256 | Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TBDMS,isomer #1 | COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1 | 3188.1 | Standard non polar | 33892256 | Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate,2TBDMS,isomer #1 | COC(=O)COC1=CC=C(CC(C)N(CC(O[Si](C)(C)C(C)(C)C)C2=CC=CC(Cl)=C2)[Si](C)(C)C(C)(C)C)C=C1 | 3647.1 | Standard polar | 33892256 |
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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 - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-01p6-2921000000-6404f257c0d14ae1f67e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate GC-MS (TBDMS_1_2) - 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 - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 10V, Positive-QTOF | splash10-000i-0079000000-66a863d44401518dc45a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 20V, Positive-QTOF | splash10-0210-0798000000-eced2e9156ea987339e2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 40V, Positive-QTOF | splash10-01p2-0920000000-67d3ccf26aad134e05a7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 10V, Negative-QTOF | splash10-0f79-0059000000-1f3b65bf4dc754ed94ce | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 20V, Negative-QTOF | splash10-0019-1964000000-cac08d30e82a9c2124f0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl 4-(2-(2-hydroxy-2-(3-chlorophenyl)ethylamino)propyl)phenoxyacetate 40V, Negative-QTOF | splash10-01q9-7910000000-6a475b4063f6c265884d | 2021-10-12 | Wishart Lab | View Spectrum |
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