Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 15:43:07 UTC |
---|
Update Date | 2021-09-26 23:11:00 UTC |
---|
HMDB ID | HMDB0255842 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | O-Anisidine |
---|
Description | o-anisidine, also known as 2-aminoanisole or 2-methoxyaniline, belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring. Based on a literature review a significant number of articles have been published on o-anisidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). O-anisidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically O-Anisidine 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/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3 |
---|
Synonyms | Value | Source |
---|
1-Amino-2-methoxybenzene | ChEBI | 2-Aminoanisole | ChEBI | 2-Anisidine | ChEBI | 2-Methoxy-1-aminobenzene | ChEBI | 2-Methoxyaniline | ChEBI | 2-Methoxybenzenamine | ChEBI | O-Aminoanisole | ChEBI | O-Anisylamine | ChEBI | O-Methoxyaniline | ChEBI | O-Methoxyphenylamine | ChEBI | Ortho-aminoanisole | ChEBI | Ortho-anisidine | ChEBI | O-Anisidine | KEGG | 2-Anisidine hydrochloride | MeSH |
|
---|
Chemical Formula | C7H9NO |
---|
Average Molecular Weight | 123.155 |
---|
Monoisotopic Molecular Weight | 123.068413914 |
---|
IUPAC Name | 2-methoxyaniline |
---|
Traditional Name | O-anisidine |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=CC=CC=C1N |
---|
InChI Identifier | InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3 |
---|
InChI Key | VMPITZXILSNTON-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as aminophenyl ethers. These are aromatic compounds that contain a phenol ether, which carries an amine group on the benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenol ethers |
---|
Sub Class | Aminophenyl ethers |
---|
Direct Parent | Aminophenyl ethers |
---|
Alternative Parents | |
---|
Substituents | - Aminophenyl ether
- Methoxyaniline
- Phenoxy compound
- Anisole
- Aniline or substituted anilines
- Methoxybenzene
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Amine
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
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 |
---|
O-Anisidine,1TMS,isomer #1 | COC1=CC=CC=C1N[Si](C)(C)C | 1368.8 | Semi standard non polar | 33892256 | O-Anisidine,1TMS,isomer #1 | COC1=CC=CC=C1N[Si](C)(C)C | 1339.3 | Standard non polar | 33892256 | O-Anisidine,1TMS,isomer #1 | COC1=CC=CC=C1N[Si](C)(C)C | 1639.2 | Standard polar | 33892256 | O-Anisidine,2TMS,isomer #1 | COC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 1397.8 | Semi standard non polar | 33892256 | O-Anisidine,2TMS,isomer #1 | COC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 1474.4 | Standard non polar | 33892256 | O-Anisidine,2TMS,isomer #1 | COC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 1608.1 | Standard polar | 33892256 | O-Anisidine,1TBDMS,isomer #1 | COC1=CC=CC=C1N[Si](C)(C)C(C)(C)C | 1597.1 | Semi standard non polar | 33892256 | O-Anisidine,1TBDMS,isomer #1 | COC1=CC=CC=C1N[Si](C)(C)C(C)(C)C | 1562.1 | Standard non polar | 33892256 | O-Anisidine,1TBDMS,isomer #1 | COC1=CC=CC=C1N[Si](C)(C)C(C)(C)C | 1837.5 | Standard polar | 33892256 | O-Anisidine,2TBDMS,isomer #1 | COC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1852.7 | Semi standard non polar | 33892256 | O-Anisidine,2TBDMS,isomer #1 | COC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1887.3 | Standard non polar | 33892256 | O-Anisidine,2TBDMS,isomer #1 | COC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1869.1 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - O-Anisidine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-9700000000-d7a37a22f0d49c263b9e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - O-Anisidine 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 - O-Anisidine 10V, Positive-QTOF | splash10-00di-0900000000-629756ac319d03348ba6 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Anisidine 20V, Positive-QTOF | splash10-00di-3900000000-540b0c8e6c2434b50017 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Anisidine 40V, Positive-QTOF | splash10-1003-9100000000-b4a7949c6e7444d1b8c4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Anisidine 10V, Negative-QTOF | splash10-00di-0900000000-04b997dcd3ca05424939 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Anisidine 20V, Negative-QTOF | splash10-00di-2900000000-ea0188ed938d02421fcf | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - O-Anisidine 40V, Negative-QTOF | splash10-0a6u-9300000000-75a9ec243e6282ace2ad | 2016-08-04 | 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 | 13C NMR Spectrum (1D, 700 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, 800 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, 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 |
|
---|