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 12:36:01 UTC |
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Update Date | 2021-09-26 23:07:10 UTC |
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HMDB ID | HMDB0253750 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Nitrophenyl 4-(3-phenoxybenzyl)piperazine-1-carboxylate |
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Description | 4-nitrophenyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 4-nitrophenyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-nitrophenyl 4-(3-phenoxybenzyl)piperazine-1-carboxylate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Nitrophenyl 4-(3-phenoxybenzyl)piperazine-1-carboxylate 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 | [O-][N+](=O)C1=CC=C(OC(=O)N2CCN(CC3=CC(OC4=CC=CC=C4)=CC=C3)CC2)C=C1 InChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2 |
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Synonyms | Value | Source |
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4-Nitrophenyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylic acid | Generator | 4-Nitrophenyl 4-(3-phenoxybenzyl)piperazine-1-carboxylic acid | Generator |
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Chemical Formula | C24H23N3O5 |
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Average Molecular Weight | 433.464 |
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Monoisotopic Molecular Weight | 433.163770853 |
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IUPAC Name | 4-nitrophenyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate |
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Traditional Name | 4-nitrophenyl 4-[(3-phenoxyphenyl)methyl]piperazine-1-carboxylate |
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CAS Registry Number | Not Available |
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SMILES | [O-][N+](=O)C1=CC=C(OC(=O)N2CCN(CC3=CC(OC4=CC=CC=C4)=CC=C3)CC2)C=C1 |
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InChI Identifier | InChI=1S/C24H23N3O5/c28-24(32-22-11-9-20(10-12-22)27(29)30)26-15-13-25(14-16-26)18-19-5-4-8-23(17-19)31-21-6-2-1-3-7-21/h1-12,17H,13-16,18H2 |
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InChI Key | QNYRAEKLMNDRFY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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 | Diphenylethers |
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Direct Parent | Diphenylethers |
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Alternative Parents | |
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Substituents | - Diphenylether
- Diaryl ether
- Nitrobenzene
- Piperazine-1-carboxylic acid
- Benzylamine
- Phenoxy compound
- Nitroaromatic compound
- Phenol ether
- Phenylmethylamine
- Aralkylamine
- N-alkylpiperazine
- 1,4-diazinane
- Piperazine
- Carbamic acid ester
- C-nitro compound
- Organic nitro compound
- Tertiary amine
- Tertiary aliphatic amine
- Allyl-type 1,3-dipolar organic compound
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Organoheterocyclic compound
- Ether
- Azacycle
- Organic oxoazanium
- Carbonyl group
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organic oxygen compound
- Organic salt
- Organic cation
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 206.945 | 30932474 | DeepCCS | [M-H]- | 204.587 | 30932474 | DeepCCS | [M-2H]- | 237.474 | 30932474 | DeepCCS | [M+Na]+ | 213.038 | 30932474 |
Predicted Kovats Retention IndicesUnderivatized |
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