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 11:23:04 UTC |
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Update Date | 2021-09-26 23:06:13 UTC |
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HMDB ID | HMDB0253167 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Hexyl 2,5-dichlorophenylphosphoroamidate |
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Description | [(2,5-dichlorophenyl)amino](hexyloxy)phosphinic acid belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review very few articles have been published on [(2,5-dichlorophenyl)amino](hexyloxy)phosphinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Hexyl 2,5-dichlorophenylphosphoroamidate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hexyl 2,5-dichlorophenylphosphoroamidate 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 | CCCCCCOP(O)(=O)NC1=C(Cl)C=CC(Cl)=C1 InChI=1S/C12H18Cl2NO3P/c1-2-3-4-5-8-18-19(16,17)15-12-9-10(13)6-7-11(12)14/h6-7,9H,2-5,8H2,1H3,(H2,15,16,17) |
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Synonyms | Value | Source |
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[(2,5-Dichlorophenyl)amino](hexyloxy)phosphinate | Generator | Hexyl 2,5-dichlorophenylphosphoroamidic acid | Generator | HDCP CPD | MeSH | O-Hexyl O-2,5-dichlorophenyl phosphoramidate | MeSH | O-Hexyl O-2,5-dichlorophenylphosphoroamidate | MeSH | Hexyl-DCP | MeSH |
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Chemical Formula | C12H18Cl2NO3P |
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Average Molecular Weight | 326.15 |
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Monoisotopic Molecular Weight | 325.0401358 |
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IUPAC Name | [(2,5-dichlorophenyl)amino](hexyloxy)phosphinic acid |
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Traditional Name | (2,5-dichlorophenyl)amino(hexyloxy)phosphinic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCOP(O)(=O)NC1=C(Cl)C=CC(Cl)=C1 |
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InChI Identifier | InChI=1S/C12H18Cl2NO3P/c1-2-3-4-5-8-18-19(16,17)15-12-9-10(13)6-7-11(12)14/h6-7,9H,2-5,8H2,1H3,(H2,15,16,17) |
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InChI Key | KFTDOKAFZCTUQM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. |
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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 | Halobenzenes |
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Direct Parent | Dichlorobenzenes |
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Alternative Parents | |
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Substituents | - 1,4-dichlorobenzene
- Phosphoric monoester monoamide
- Organic phosphoric acid amide
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Aryl halide
- Aryl chloride
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen 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 | |
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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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Hexyl 2,5-dichlorophenylphosphoroamidate,1TMS,isomer #1 | CCCCCCOP(=O)(NC1=CC(Cl)=CC=C1Cl)O[Si](C)(C)C | 2327.8 | Semi standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TMS,isomer #1 | CCCCCCOP(=O)(NC1=CC(Cl)=CC=C1Cl)O[Si](C)(C)C | 2234.6 | Standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TMS,isomer #1 | CCCCCCOP(=O)(NC1=CC(Cl)=CC=C1Cl)O[Si](C)(C)C | 2787.3 | Standard polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TMS,isomer #2 | CCCCCCOP(=O)(O)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C | 2225.9 | Semi standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TMS,isomer #2 | CCCCCCOP(=O)(O)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C | 2318.4 | Standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TMS,isomer #2 | CCCCCCOP(=O)(O)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C | 2796.2 | Standard polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,2TMS,isomer #1 | CCCCCCOP(=O)(O[Si](C)(C)C)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C | 2264.1 | Semi standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,2TMS,isomer #1 | CCCCCCOP(=O)(O[Si](C)(C)C)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C | 2365.6 | Standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,2TMS,isomer #1 | CCCCCCOP(=O)(O[Si](C)(C)C)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C | 2539.0 | Standard polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TBDMS,isomer #1 | CCCCCCOP(=O)(NC1=CC(Cl)=CC=C1Cl)O[Si](C)(C)C(C)(C)C | 2544.0 | Semi standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TBDMS,isomer #1 | CCCCCCOP(=O)(NC1=CC(Cl)=CC=C1Cl)O[Si](C)(C)C(C)(C)C | 2429.3 | Standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TBDMS,isomer #1 | CCCCCCOP(=O)(NC1=CC(Cl)=CC=C1Cl)O[Si](C)(C)C(C)(C)C | 2919.7 | Standard polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TBDMS,isomer #2 | CCCCCCOP(=O)(O)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C(C)(C)C | 2414.9 | Semi standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TBDMS,isomer #2 | CCCCCCOP(=O)(O)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C(C)(C)C | 2501.0 | Standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,1TBDMS,isomer #2 | CCCCCCOP(=O)(O)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C(C)(C)C | 2918.5 | Standard polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,2TBDMS,isomer #1 | CCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C(C)(C)C | 2652.8 | Semi standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,2TBDMS,isomer #1 | CCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C(C)(C)C | 2702.6 | Standard non polar | 33892256 | Hexyl 2,5-dichlorophenylphosphoroamidate,2TBDMS,isomer #1 | CCCCCCOP(=O)(O[Si](C)(C)C(C)(C)C)N(C1=CC(Cl)=CC=C1Cl)[Si](C)(C)C(C)(C)C | 2764.6 | 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 - Hexyl 2,5-dichlorophenylphosphoroamidate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00fu-6090000000-a3d4a1a6c9f506cc0b43 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Hexyl 2,5-dichlorophenylphosphoroamidate 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 - Hexyl 2,5-dichlorophenylphosphoroamidate 10V, Positive-QTOF | splash10-004i-0219000000-b20d1382a0c8b424f98d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2,5-dichlorophenylphosphoroamidate 20V, Positive-QTOF | splash10-03di-0910000000-069463d2af2b5a1a3a43 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2,5-dichlorophenylphosphoroamidate 40V, Positive-QTOF | splash10-06r6-9300000000-9a88fdb5c38822c89ccb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2,5-dichlorophenylphosphoroamidate 10V, Negative-QTOF | splash10-00di-0009000000-60c524328cb37df473b4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2,5-dichlorophenylphosphoroamidate 20V, Negative-QTOF | splash10-00di-4309000000-a42e58f167e86e30673d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Hexyl 2,5-dichlorophenylphosphoroamidate 40V, Negative-QTOF | splash10-0a59-9800000000-1121f80436f2e1e257fe | 2021-10-12 | Wishart Lab | View Spectrum |
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