Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 10:36:19 UTC |
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Update Date | 2016-11-09 01:22:51 UTC |
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Accession Number | CHEM043105 |
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Identification |
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Common Name | 1,2,4-Thiadiazole-3-acetic acid, 5-amino-a-(ethoxyimino)-, (aZ)- |
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Class | Small Molecule |
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Description | Not Available |
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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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2-(Ethoxyimino)-2-(5-imino-4,5-dihydro-1,2,4-thiadiazol-3-yl)acetate | Generator |
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Chemical Formula | C6H8N4O3S |
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Average Molecular Mass | 216.220 g/mol |
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Monoisotopic Mass | 216.032 g/mol |
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CAS Registry Number | 75028-24-9 |
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IUPAC Name | 2-(ethoxyimino)-2-(5-imino-4,5-dihydro-1,2,4-thiadiazol-3-yl)acetic acid |
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Traditional Name | (ethoxyimino)(5-imino-4H-1,2,4-thiadiazol-3-yl)acetic acid |
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SMILES | CCON=C(C(O)=O)C1=NSC(=N)N1 |
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InChI Identifier | InChI=1S/C6H8N4O3S/c1-2-13-9-3(5(11)12)4-8-6(7)14-10-4/h2H2,1H3,(H,11,12)(H2,7,8,10) |
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InChI Key | UFTDZEXQFNFPFR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as thiadiazoles. These are cyclic organic compounds containing a thiadiazole ring, which is a five-membered aromatic heterocycle made up of one sulfur atom and two nitrogen atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Thiadiazoles |
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Direct Parent | Thiadiazoles |
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Alternative Parents | |
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Substituents | - Heteroaromatic compound
- Thiadiazole
- Azacycle
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | splash10-014i-1790000000-2cf30e22f1d38c759285 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00b9-1910000000-600b330a844df1844f2e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f92-9500000000-a0fe4cc1476cee9795bb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-1940000000-7ea3d0b5a1bf5a731bdb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fr-2910000000-76534ec7c4671e728dd7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0bvl-9500000000-d52bc57eefe452ec6172 | 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 | 54350992 |
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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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