| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:52:46 UTC |
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| Update Date | 2016-11-09 01:22:55 UTC |
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| Accession Number | CHEM043402 |
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| Identification |
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| Common Name | metabolite M12 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-3-cyano-6-sulfobenzene-1-carboximidate | Generator | | 2,4,5-Trichloro-3-cyano-6-sulphobenzene-1-carboximidate | Generator | | 2,4,5-Trichloro-3-cyano-6-sulphobenzene-1-carboximidic acid | Generator |
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| Chemical Formula | C8H3Cl3N2O4S |
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| Average Molecular Mass | 329.530 g/mol |
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| Monoisotopic Mass | 327.888 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 2,4,5-trichloro-3-cyano-6-sulfobenzene-1-carboximidic acid |
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| Traditional Name | 2,4,5-trichloro-3-cyano-6-sulfobenzenecarboximidic acid |
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| SMILES | OC(=N)C1=C(C(Cl)=C(Cl)C(C#N)=C1Cl)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C8H3Cl3N2O4S/c9-4-2(1-12)5(10)6(11)7(18(15,16)17)3(4)8(13)14/h(H2,13,14)(H,15,16,17) |
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| InChI Key | JNMMKKYUIIQPDG-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
- Benzonitrile
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Carboximidic acid
- Carboximidic acid derivative
- Carbonitrile
- Nitrile
- Organopnictogen compound
- Organic oxygen compound
- Organosulfur compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxide
- Organohalogen compound
- Organochloride
- Organonitrogen compound
- Organooxygen 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 | splash10-01t9-0009000000-984caa9827ce361fe105 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-0009000000-2fa4236e3453730cb653 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-0091000000-ba5863beaf8e936afdf0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0009000000-f25d94d74c453970f0cb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0059-6089000000-806d3794ea03738b0590 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9010000000-0ce63b51ae22e4eb0aa3 | 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 | 138402812 |
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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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