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 20:51:07 UTC |
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Update Date | 2021-09-26 22:50:44 UTC |
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HMDB ID | HMDB0243599 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (3-Chlorophenyl)hydrazine |
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Description | (3-Chlorophenyl)hydrazine belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. Based on a literature review very few articles have been published on (3-Chlorophenyl)hydrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (3-chlorophenyl)hydrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (3-Chlorophenyl)hydrazine 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 | InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2 |
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Synonyms | Not Available |
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Chemical Formula | C6H7ClN2 |
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Average Molecular Weight | 142.59 |
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Monoisotopic Molecular Weight | 142.0297759 |
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IUPAC Name | (3-chlorophenyl)hydrazine |
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Traditional Name | (3-chlorophenyl)hydrazine |
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CAS Registry Number | Not Available |
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SMILES | NNC1=CC(Cl)=CC=C1 |
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InChI Identifier | InChI=1S/C6H7ClN2/c7-5-2-1-3-6(4-5)9-8/h1-4,9H,8H2 |
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InChI Key | GFPJLZASIVURDY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylhydrazines. Phenylhydrazines are compounds containing a phenylhydrazide moiety, which consists of a hydrazide substituent attached to a phenyl group. |
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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 | Phenylhydrazines |
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Direct Parent | Phenylhydrazines |
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Alternative Parents | |
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Substituents | - Phenylhydrazine
- Halobenzene
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Hydrazine derivative
- 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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(3-Chlorophenyl)hydrazine,1TMS,isomer #1 | C[Si](C)(C)NNC1=CC=CC(Cl)=C1 | 1604.8 | Semi standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,1TMS,isomer #1 | C[Si](C)(C)NNC1=CC=CC(Cl)=C1 | 1408.0 | Standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,1TMS,isomer #1 | C[Si](C)(C)NNC1=CC=CC(Cl)=C1 | 1958.4 | Standard polar | 33892256 | (3-Chlorophenyl)hydrazine,1TMS,isomer #2 | C[Si](C)(C)N(N)C1=CC=CC(Cl)=C1 | 1500.5 | Semi standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,1TMS,isomer #2 | C[Si](C)(C)N(N)C1=CC=CC(Cl)=C1 | 1532.2 | Standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,1TMS,isomer #2 | C[Si](C)(C)N(N)C1=CC=CC(Cl)=C1 | 2158.1 | Standard polar | 33892256 | (3-Chlorophenyl)hydrazine,2TMS,isomer #1 | C[Si](C)(C)N(NC1=CC=CC(Cl)=C1)[Si](C)(C)C | 1679.2 | Semi standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,2TMS,isomer #1 | C[Si](C)(C)N(NC1=CC=CC(Cl)=C1)[Si](C)(C)C | 1579.7 | Standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,2TMS,isomer #1 | C[Si](C)(C)N(NC1=CC=CC(Cl)=C1)[Si](C)(C)C | 1846.0 | Standard polar | 33892256 | (3-Chlorophenyl)hydrazine,2TMS,isomer #2 | C[Si](C)(C)NN(C1=CC=CC(Cl)=C1)[Si](C)(C)C | 1612.5 | Semi standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,2TMS,isomer #2 | C[Si](C)(C)NN(C1=CC=CC(Cl)=C1)[Si](C)(C)C | 1571.4 | Standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,2TMS,isomer #2 | C[Si](C)(C)NN(C1=CC=CC(Cl)=C1)[Si](C)(C)C | 1705.1 | Standard polar | 33892256 | (3-Chlorophenyl)hydrazine,3TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C | 1631.1 | Semi standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,3TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C | 1681.8 | Standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,3TMS,isomer #1 | C[Si](C)(C)N(C1=CC=CC(Cl)=C1)N([Si](C)(C)C)[Si](C)(C)C | 1702.5 | Standard polar | 33892256 | (3-Chlorophenyl)hydrazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NNC1=CC=CC(Cl)=C1 | 1821.9 | Semi standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NNC1=CC=CC(Cl)=C1 | 1642.6 | Standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NNC1=CC=CC(Cl)=C1 | 2090.9 | Standard polar | 33892256 | (3-Chlorophenyl)hydrazine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(N)C1=CC=CC(Cl)=C1 | 1695.4 | Semi standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(N)C1=CC=CC(Cl)=C1 | 1741.0 | Standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(N)C1=CC=CC(Cl)=C1 | 2225.4 | Standard polar | 33892256 | (3-Chlorophenyl)hydrazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(NC1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C | 2059.8 | Semi standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(NC1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C | 1981.1 | Standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(NC1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C | 2049.3 | Standard polar | 33892256 | (3-Chlorophenyl)hydrazine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NN(C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C | 2026.8 | Semi standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NN(C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C | 2020.6 | Standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NN(C1=CC=CC(Cl)=C1)[Si](C)(C)C(C)(C)C | 1974.6 | Standard polar | 33892256 | (3-Chlorophenyl)hydrazine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2268.6 | Semi standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2282.7 | Standard non polar | 33892256 | (3-Chlorophenyl)hydrazine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=CC=CC(Cl)=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2050.0 | 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 - (3-Chlorophenyl)hydrazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-5900000000-b8f0b82fdc7a36bd660a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (3-Chlorophenyl)hydrazine 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 - (3-Chlorophenyl)hydrazine 10V, Positive-QTOF | splash10-0006-0900000000-2b119a9fd774b66ad23c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazine 20V, Positive-QTOF | splash10-0006-0900000000-db08dccee9345a45e0ac | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazine 40V, Positive-QTOF | splash10-03di-9800000000-56fbf679e8df7b769120 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazine 10V, Negative-QTOF | splash10-0006-0900000000-451110af3487e85969b2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazine 20V, Negative-QTOF | splash10-001l-6900000000-903ff4fe40a5047d13a7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (3-Chlorophenyl)hydrazine 40V, Negative-QTOF | splash10-001i-9000000000-f7393372b4ff0d799017 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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