Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 10:52:49 UTC |
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Update Date | 2016-11-09 01:22:55 UTC |
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Accession Number | CHEM043403 |
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Identification |
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Common Name | metabolite M4 of Chlorthalonil |
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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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2,4,5-Trichloro-6-sulfobenzene-1,3-dicarboximidate | Generator | 2,4,5-Trichloro-6-sulphobenzene-1,3-dicarboximidate | Generator | 2,4,5-Trichloro-6-sulphobenzene-1,3-dicarboximidic acid | Generator |
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Chemical Formula | C8H5Cl3N2O5S |
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Average Molecular Mass | 347.550 g/mol |
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Monoisotopic Mass | 345.898 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 2,4,5-trichloro-6-sulfobenzene-1,3-dicarboximidic acid |
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Traditional Name | 2,4,5-trichloro-6-sulfobenzene-1,3-dicarboximidic acid |
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SMILES | OC(=N)C1=C(Cl)C(C(O)=N)=C(C(Cl)=C1Cl)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C8H5Cl3N2O5S/c9-3-1(7(12)14)4(10)5(11)6(19(16,17)18)2(3)8(13)15/h(H2,12,14)(H2,13,15)(H,16,17,18) |
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InChI Key | NLCNUAPJCIAONV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzenesulfonic acids and derivatives |
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Direct Parent | Benzenesulfonic acids and derivatives |
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Alternative Parents | |
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Substituents | - Benzenesulfonate
- Arylsulfonic acid or derivatives
- Benzenesulfonyl group
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Carboximidic acid
- Carboximidic acid derivative
- Organic nitrogen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organooxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- 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 | 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 | splash10-004j-0009000000-2dc7a94bb6ace205095e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0009000000-1d0891452600832ba89f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0093000000-0744a4c384a9d7402aa6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-3537a59297cc53e1e5c2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-5019000000-13b820380b6c70629892 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-cab869f4676c113b1150 | 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 | 138402810 |
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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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