Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 21:11:54 UTC |
---|
Update Date | 2021-09-26 22:51:25 UTC |
---|
HMDB ID | HMDB0243993 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 1-Phenylpiperazine |
---|
Description | 1-Phenylpiperazine belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on 1-Phenylpiperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-phenylpiperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Phenylpiperazine 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. |
---|
Structure | InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2 |
---|
Synonyms | Value | Source |
---|
Phenylpiperazine | HMDB | Phenylpiperazine monohydrochloride | HMDB | Phenylpiperazine dihydrochloride | HMDB | Phenylpiperazine hydrochloride | HMDB | N-Phenylpiperazine | HMDB | Phenylpiperazine dihydrobromide | HMDB |
|
---|
Chemical Formula | C10H14N2 |
---|
Average Molecular Weight | 162.236 |
---|
Monoisotopic Molecular Weight | 162.115698459 |
---|
IUPAC Name | 1-phenylpiperazine |
---|
Traditional Name | phenylpiperazine |
---|
CAS Registry Number | Not Available |
---|
SMILES | C1CN(CCN1)C1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C10H14N2/c1-2-4-10(5-3-1)12-8-6-11-7-9-12/h1-5,11H,6-9H2 |
---|
InChI Key | YZTJYBJCZXZGCT-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Diazinanes |
---|
Sub Class | Piperazines |
---|
Direct Parent | Phenylpiperazines |
---|
Alternative Parents | |
---|
Substituents | - Phenylpiperazine
- N-arylpiperazine
- Tertiary aliphatic/aromatic amine
- Aniline or substituted anilines
- Dialkylarylamine
- Monocyclic benzene moiety
- Benzenoid
- Tertiary amine
- Secondary amine
- Secondary aliphatic amine
- Azacycle
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organonitrogen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
1-Phenylpiperazine,1TMS,isomer #1 | C[Si](C)(C)N1CCN(C2=CC=CC=C2)CC1 | 1737.0 | Semi standard non polar | 33892256 | 1-Phenylpiperazine,1TMS,isomer #1 | C[Si](C)(C)N1CCN(C2=CC=CC=C2)CC1 | 1734.7 | Standard non polar | 33892256 | 1-Phenylpiperazine,1TMS,isomer #1 | C[Si](C)(C)N1CCN(C2=CC=CC=C2)CC1 | 2145.3 | Standard polar | 33892256 | 1-Phenylpiperazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCN(C2=CC=CC=C2)CC1 | 1961.9 | Semi standard non polar | 33892256 | 1-Phenylpiperazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCN(C2=CC=CC=C2)CC1 | 1972.5 | Standard non polar | 33892256 | 1-Phenylpiperazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1CCN(C2=CC=CC=C2)CC1 | 2329.9 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 1-Phenylpiperazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-06r6-4900000000-5dc9a0498fbf96633f79 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Phenylpiperazine 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 |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 10V, Positive-QTOF | splash10-03di-0900000000-4dee73502e47fbf3afb3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 20V, Positive-QTOF | splash10-03di-1900000000-5c89dd79a375035acfe8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 40V, Positive-QTOF | splash10-052f-9400000000-e06dd51ba02365cd796d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 10V, Negative-QTOF | splash10-03di-0900000000-3db5426187e8ba624098 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 20V, Negative-QTOF | splash10-03di-0900000000-085cf966598f2947b67d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 40V, Negative-QTOF | splash10-0006-9300000000-a2f4b7c594003d3810c8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 10V, Positive-QTOF | splash10-03di-0900000000-f3be6a7a178ad995ccc7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 20V, Positive-QTOF | splash10-03di-0900000000-5caf9884b8904738c701 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 40V, Positive-QTOF | splash10-01dl-8900000000-a0b590b4b72ac3b4afc1 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 10V, Negative-QTOF | splash10-03di-0900000000-36db13bd5d98b50590da | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 20V, Negative-QTOF | splash10-03di-1900000000-0196e8123638f1e1431a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Phenylpiperazine 40V, Negative-QTOF | splash10-0006-9600000000-89dbde3e13c489a26afb | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
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 |
|
---|