Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 16:53:47 UTC |
---|
Update Date | 2021-09-26 23:12:05 UTC |
---|
HMDB ID | HMDB0256444 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | Phenylphosphonic acid |
---|
Description | phenylphosphonic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on phenylphosphonic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phenylphosphonic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phenylphosphonic acid 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/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) |
---|
Synonyms | Value | Source |
---|
Phenylphosphonate | Generator | Phenyl-phosphonic acid | ChEMBL | Phenyl-phosphonate | Generator | Phenylphosphonic acid, dysposium (3+) salt | MeSH | Phenylphosphonic acid, erbium (3+) salt (3:2), dihydrate | MeSH | Phenylphosphonic acid, monolead (2+) salt | MeSH | Phenylphosphonic acid, neodymium (3+) salt (3:2), monohydrate | MeSH | Phenylphosphonic acid, samarium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, sodium salt | MeSH | Phenylphosphonic acid, aluminum salt | MeSH | Phenylphosphonic acid, copper salt | MeSH | Phenylphosphonic acid, monocalcium salt | MeSH | Phenylphosphonic acid, monomagnesium salt | MeSH | Phenylphosphonic acid, potassium salt | MeSH | Phenylphosphonic acid, ytterbium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, calcium salt | MeSH | Phenylphosphonic acid, holmium (3+) salt (3:2) | MeSH | Benzenephosphonic acid | MeSH | Phenylphosphonic acid, disodium salt | MeSH | Phenylphosphonic acid, magnesium salt | MeSH | Phenylphosphonic acid, neodymium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, gadolinium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, lutetium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, thulium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, dipotassium salt | MeSH | Phenylphosphonic acid, erbium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, europium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, praseodymium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, cerium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, lanthanum (3+) salt (3:2) | MeSH | Phenylphosphonic acid, monosodium salt | MeSH | Phenylphosphonic acid, zinc salt | MeSH | Phenylphosphonic acid, dysposium (3+) salt (3:2), dihydrate | MeSH | Phenylphosphonic acid, praseodymium (3+) salt (3:2), dihydrate | MeSH | Phenylphosphonic acid, samarium (3+) salt (3:2), dihydrate | MeSH | Phenylphosphonic acid, terbium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, yttrium (3+) salt (3:2) | MeSH | Phenylphosphonic acid, zirconium (1+) salt (2:1) | MeSH |
|
---|
Chemical Formula | C6H7O3P |
---|
Average Molecular Weight | 158.093 |
---|
Monoisotopic Molecular Weight | 158.013281083 |
---|
IUPAC Name | phenylphosphonic acid |
---|
Traditional Name | phenylphosphonic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | OP(O)(=O)C1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9) |
---|
InChI Key | QLZHNIAADXEJJP-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Benzene and substituted derivatives |
---|
Alternative Parents | |
---|
Substituents | - Monocyclic benzene moiety
- Organophosphonic acid derivative
- Organophosphonic acid
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organophosphorus compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic 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 |
---|
Phenylphosphonic acid,1TMS,isomer #1 | C[Si](C)(C)OP(=O)(O)C1=CC=CC=C1 | 1548.6 | Semi standard non polar | 33892256 | Phenylphosphonic acid,1TMS,isomer #1 | C[Si](C)(C)OP(=O)(O)C1=CC=CC=C1 | 1508.6 | Standard non polar | 33892256 | Phenylphosphonic acid,1TMS,isomer #1 | C[Si](C)(C)OP(=O)(O)C1=CC=CC=C1 | 1605.6 | Standard polar | 33892256 | Phenylphosphonic acid,2TMS,isomer #1 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C1=CC=CC=C1 | 1517.7 | Semi standard non polar | 33892256 | Phenylphosphonic acid,2TMS,isomer #1 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C1=CC=CC=C1 | 1626.5 | Standard non polar | 33892256 | Phenylphosphonic acid,2TMS,isomer #1 | C[Si](C)(C)OP(=O)(O[Si](C)(C)C)C1=CC=CC=C1 | 1494.3 | Standard polar | 33892256 | Phenylphosphonic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(=O)(O)C1=CC=CC=C1 | 1811.3 | Semi standard non polar | 33892256 | Phenylphosphonic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(=O)(O)C1=CC=CC=C1 | 1770.4 | Standard non polar | 33892256 | Phenylphosphonic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(=O)(O)C1=CC=CC=C1 | 1766.8 | Standard polar | 33892256 | Phenylphosphonic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 1996.7 | Semi standard non polar | 33892256 | Phenylphosphonic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 2061.9 | Standard non polar | 33892256 | Phenylphosphonic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 1778.3 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Phenylphosphonic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-3900000000-ca9934731a36a0ae7bd4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Phenylphosphonic acid 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 - Phenylphosphonic acid 10V, Positive-QTOF | splash10-0a4i-0900000000-a7282cb353e300e6e4db | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylphosphonic acid 20V, Positive-QTOF | splash10-0a4l-1900000000-1454b0ae9bbc5bb5a235 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylphosphonic acid 40V, Positive-QTOF | splash10-004i-9100000000-8e27c9f70b878da9b438 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylphosphonic acid 10V, Negative-QTOF | splash10-0a4i-1900000000-9b58ba1dfa392916400d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylphosphonic acid 20V, Negative-QTOF | splash10-000i-2900000000-3b4800623cbfbc23f8a1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Phenylphosphonic acid 40V, Negative-QTOF | splash10-004i-9200000000-c8999015fa15d70dc9f1 | 2016-08-03 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
|
---|