Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:48:37 UTC |
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Update Date | 2021-09-26 22:54:24 UTC |
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HMDB ID | HMDB0245756 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,5-Dimethoxy-4-propylthiophenethylamine |
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Description | 2,5-Dimethoxy-4-propylthiophenethylamine, also known as 2C-T-7, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on 2,5-Dimethoxy-4-propylthiophenethylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,5-dimethoxy-4-propylthiophenethylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,5-Dimethoxy-4-propylthiophenethylamine 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 | CCCSC1=CC(OC)=C(CCN)C=C1OC InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3 |
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Synonyms | Value | Source |
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2C-T-7 | HMDB | 2,5-Dimethoxy-4-N-propylthiophenethylamine | HMDB | 2-[2,5-Dimethoxy-4-(propylsulphanyl)phenyl]ethan-1-amine | HMDB |
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Chemical Formula | C13H21NO2S |
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Average Molecular Weight | 255.38 |
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Monoisotopic Molecular Weight | 255.129300094 |
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IUPAC Name | 2-[2,5-dimethoxy-4-(propylsulfanyl)phenyl]ethan-1-amine |
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Traditional Name | 2-[2,5-dimethoxy-4-(propylsulfanyl)phenyl]ethanamine |
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CAS Registry Number | Not Available |
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SMILES | CCCSC1=CC(OC)=C(CCN)C=C1OC |
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InChI Identifier | InChI=1S/C13H21NO2S/c1-4-7-17-13-9-11(15-2)10(5-6-14)8-12(13)16-3/h8-9H,4-7,14H2,1-3H3 |
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InChI Key | OLEVEPDJOFPJTF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy 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 | Methoxybenzenes |
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Direct Parent | Dimethoxybenzenes |
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Alternative Parents | |
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Substituents | - P-dimethoxybenzene
- Dimethoxybenzene
- Phenethylamine
- Phenoxy compound
- Aryl thioether
- Anisole
- 2-arylethylamine
- Phenol ether
- Thiophenol ether
- Alkyl aryl ether
- Aralkylamine
- Alkylarylthioether
- Ether
- Sulfenyl compound
- Thioether
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organic nitrogen compound
- Amine
- Primary amine
- Organic oxygen compound
- 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,5-Dimethoxy-4-propylthiophenethylamine,1TMS,isomer #1 | CCCSC1=CC(OC)=C(CCN[Si](C)(C)C)C=C1OC | 2187.7 | Semi standard non polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,1TMS,isomer #1 | CCCSC1=CC(OC)=C(CCN[Si](C)(C)C)C=C1OC | 2172.5 | Standard non polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,1TMS,isomer #1 | CCCSC1=CC(OC)=C(CCN[Si](C)(C)C)C=C1OC | 2723.3 | Standard polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,2TMS,isomer #1 | CCCSC1=CC(OC)=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1OC | 2324.1 | Semi standard non polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,2TMS,isomer #1 | CCCSC1=CC(OC)=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1OC | 2319.2 | Standard non polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,2TMS,isomer #1 | CCCSC1=CC(OC)=C(CCN([Si](C)(C)C)[Si](C)(C)C)C=C1OC | 2657.8 | Standard polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,1TBDMS,isomer #1 | CCCSC1=CC(OC)=C(CCN[Si](C)(C)C(C)(C)C)C=C1OC | 2398.0 | Semi standard non polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,1TBDMS,isomer #1 | CCCSC1=CC(OC)=C(CCN[Si](C)(C)C(C)(C)C)C=C1OC | 2345.0 | Standard non polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,1TBDMS,isomer #1 | CCCSC1=CC(OC)=C(CCN[Si](C)(C)C(C)(C)C)C=C1OC | 2793.5 | Standard polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,2TBDMS,isomer #1 | CCCSC1=CC(OC)=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC | 2788.2 | Semi standard non polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,2TBDMS,isomer #1 | CCCSC1=CC(OC)=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC | 2654.8 | Standard non polar | 33892256 | 2,5-Dimethoxy-4-propylthiophenethylamine,2TBDMS,isomer #1 | CCCSC1=CC(OC)=C(CCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC | 2801.4 | Standard polar | 33892256 |
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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 - 2,5-Dimethoxy-4-propylthiophenethylamine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9170000000-cdd6ebef2ea498c40bbe | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 10V, Positive-QTOF | splash10-0a4r-2190000000-24c101812927973e8424 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 20V, Positive-QTOF | splash10-002o-7490000000-9dd8ffa924a3b35dad49 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 40V, Positive-QTOF | splash10-00tf-9600000000-a32b772f21e6197788ee | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 10V, Negative-QTOF | splash10-0udi-3190000000-0598259acbd5fe244812 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 20V, Negative-QTOF | splash10-004i-8970000000-cf58165333efc5649781 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 40V, Negative-QTOF | splash10-0032-7900000000-6e19258691cdbc655ceb | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 10V, Positive-QTOF | splash10-0a4i-0090000000-2504fb5cea7ea907c5ec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 20V, Positive-QTOF | splash10-02tj-0920000000-f7b1716b4d109ce8ec58 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 40V, Positive-QTOF | splash10-005d-9400000000-e22c48e243c26d564ccb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 10V, Negative-QTOF | splash10-0ufr-1490000000-c253902d9ce31cf566d5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 20V, Negative-QTOF | splash10-0w5a-2950000000-18f80e6d8406f8951a29 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-propylthiophenethylamine 40V, Negative-QTOF | splash10-03k9-4900000000-59737eb33919725c4a66 | 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 | DB01458 |
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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 | 21106233 |
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KEGG Compound ID | Not Available |
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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 | 24728635 |
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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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