| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 04:27:52 UTC |
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| Update Date | 2016-11-09 01:14:57 UTC |
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| Accession Number | CHEM014315 |
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| Identification |
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| Common Name | Phosphorous acid, tri-C12-15-alkyl esters |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| N-(4,5-Dimethyl-1,3-thiazol-2-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]ethanimidate | Generator |
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| Chemical Formula | C17H16N2O4S |
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| Average Molecular Mass | 344.390 g/mol |
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| Monoisotopic Mass | 344.083 g/mol |
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| CAS Registry Number | 68610-62-8 |
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| IUPAC Name | N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]ethanimidic acid |
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| Traditional Name | N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]ethanimidic acid |
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| SMILES | CC1=C(C)N=C(S1)N=C(O)COC1=CC2=C(C=C1)C(C)=CC(=O)O2 |
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| InChI Identifier | InChI=1S/C17H16N2O4S/c1-9-6-16(21)23-14-7-12(4-5-13(9)14)22-8-15(20)19-17-18-10(2)11(3)24-17/h4-7H,8H2,1-3H3,(H,18,19,20) |
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| InChI Key | LCBVEJXVFBUEEK-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Coumarins and derivatives |
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| Sub Class | Not Available |
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| Direct Parent | Coumarins and derivatives |
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| Alternative Parents | |
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| Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- 2,4,5-trisubstituted 1,3-thiazole
- N-arylamide
- Alkyl aryl ether
- Pyranone
- Benzenoid
- Pyran
- Azole
- Heteroaromatic compound
- Thiazole
- Carboxamide group
- Lactone
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Oxacycle
- Ether
- Azacycle
- Organoheterocyclic compound
- Organic oxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Carbonyl group
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Organic oxide
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-0719000000-f87d3924834c34d71b5e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0932000000-fc64a7a6755095d796e8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-4900000000-45340ffc5c499f3a35ea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004l-0936000000-dc855cf2cda6e122f8a9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1910000000-61e87b134af5ee95edec | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-057i-5900000000-ce307271e6bc9f2702d4 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 733416 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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