Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-12 00:26:03 UTC |
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Update Date | 2021-09-26 23:18:21 UTC |
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HMDB ID | HMDB0260294 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Bis(4-nitrophenyl) hydrogen phosphate |
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Description | bis(4-nitrophenyl) hydrogen phosphate, also known as bis-4-nitrophenyl phosphoric acid, belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions. bis(4-nitrophenyl) hydrogen phosphate exists in all living organisms, ranging from bacteria to humans. Based on a literature review very few articles have been published on bis(4-nitrophenyl) hydrogen phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bis(4-nitrophenyl) hydrogen phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bis(4-nitrophenyl) hydrogen phosphate 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 | OP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)OC1=CC=C(C=C1)[N+]([O-])=O InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20) |
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Synonyms | Value | Source |
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Bis-4-nitrophenyl phosphate | Kegg | Bis-4-nitrophenyl phosphoric acid | Generator | Bis(4-nitrophenyl) hydrogen phosphoric acid | Generator | BNPP-4 | MeSH | BPNPP | MeSH | Bis(4-nitrophenyl)phosphate, sodium salt | MeSH | Bis(P-nitrophenyl)phosphate | MeSH | Bis(para-nitrophenol)phosphate | MeSH | Bis(4-nitrophenyl)phosphate, calcium salt | MeSH | Bis-P-nitrophenyl phosphate | MeSH | Bis(4-nitrophenyl)phosphoric acid | Generator | Bis(4-nitrophenoxy)phosphinate | Generator | Bis(4-nitrophenyl)phosphate | MeSH |
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Chemical Formula | C12H9N2O8P |
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Average Molecular Weight | 340.1822 |
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Monoisotopic Molecular Weight | 340.009651786 |
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IUPAC Name | bis(4-nitrophenoxy)phosphinic acid |
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Traditional Name | bis(p-nitrophenyl)phosphate |
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CAS Registry Number | Not Available |
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SMILES | OP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)OC1=CC=C(C=C1)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20) |
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InChI Key | MHSVUSZEHNVFKW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl phosphodiesters. These are aryl phosphates in which the phosphate is esterified at exactly two positions. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic phosphoric acids and derivatives |
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Sub Class | Phosphate esters |
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Direct Parent | Aryl phosphodiesters |
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Alternative Parents | |
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Substituents | - Aryl phosphodiester
- Nitrobenzene
- Phenoxy compound
- Nitroaromatic compound
- Monocyclic benzene moiety
- Benzenoid
- C-nitro compound
- Organic nitro compound
- Organic oxoazanium
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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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Bis(4-nitrophenyl) hydrogen phosphate,1TMS,isomer #1 | C[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)OC1=CC=C([N+](=O)[O-])C=C1 | 2975.4 | Semi standard non polar | 33892256 | Bis(4-nitrophenyl) hydrogen phosphate,1TMS,isomer #1 | C[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)OC1=CC=C([N+](=O)[O-])C=C1 | 2810.8 | Standard non polar | 33892256 | Bis(4-nitrophenyl) hydrogen phosphate,1TMS,isomer #1 | C[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)OC1=CC=C([N+](=O)[O-])C=C1 | 3689.3 | Standard polar | 33892256 | Bis(4-nitrophenyl) hydrogen phosphate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)OC1=CC=C([N+](=O)[O-])C=C1 | 3259.4 | Semi standard non polar | 33892256 | Bis(4-nitrophenyl) hydrogen phosphate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)OC1=CC=C([N+](=O)[O-])C=C1 | 3018.0 | Standard non polar | 33892256 | Bis(4-nitrophenyl) hydrogen phosphate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(=O)(OC1=CC=C([N+](=O)[O-])C=C1)OC1=CC=C([N+](=O)[O-])C=C1 | 3797.0 | 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 - Bis(4-nitrophenyl) hydrogen phosphate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-6948000000-b1eb4254e6f068873bb6 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate LC-ESI-QQ , negative-QTOF | splash10-000i-0009000000-d5f9f89f73732a9439d2 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate LC-ESI-QQ , negative-QTOF | splash10-000i-0009000000-7961acf93ea4ca39ae8e | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate LC-ESI-QQ , negative-QTOF | splash10-000i-1908000000-b360365d152403c9df04 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate LC-ESI-QQ , negative-QTOF | splash10-000i-1900000000-55ea0d8e2b91ac0f9310 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate LC-ESI-QQ , negative-QTOF | splash10-000i-1900000000-11552e3273cc2d043659 | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate 10V, Positive-QTOF | splash10-0006-0009000000-3a64c7a736d6ab5c4e00 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate 20V, Positive-QTOF | splash10-006x-0009000000-6b858e883fffc2fe4bfe | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate 40V, Positive-QTOF | splash10-01q9-1922000000-8ae9ba3ffaf40e75b3c7 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate 10V, Negative-QTOF | splash10-000i-0019000000-177d806f34a8a9444b68 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate 20V, Negative-QTOF | splash10-000i-0109000000-e647b50bdeeb94c24a57 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Bis(4-nitrophenyl) hydrogen phosphate 40V, Negative-QTOF | splash10-01u0-9120000000-fd0a7139424f44d04b5b | 2017-07-26 | 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 | DB07418 |
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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 | 250 |
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KEGG Compound ID | C03779 |
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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 | Not Available |
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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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