| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 10:54:01 UTC |
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| Update Date | 2016-11-09 01:22:55 UTC |
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| Accession Number | CHEM043432 |
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| Identification |
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| Common Name | metabolite M30 of Thiacloprid |
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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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| {N-[(6-chloropyridin-3-yl)methyl]-N-(2-sulfoethyl)-(C-hydroxycarbonimidoyl)amino}methanimidate | Generator | | {N-[(6-chloropyridin-3-yl)methyl]-N-(2-sulphoethyl)-(C-hydroxycarbonimidoyl)amino}methanimidate | Generator | | {N-[(6-chloropyridin-3-yl)methyl]-N-(2-sulphoethyl)-(C-hydroxycarbonimidoyl)amino}methanimidic acid | Generator |
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| Chemical Formula | C10H13ClN4O5S |
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| Average Molecular Mass | 336.750 g/mol |
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| Monoisotopic Mass | 336.030 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | {N-[(6-chloropyridin-3-yl)methyl]-N-(2-sulfoethyl)-(C-hydroxycarbonimidoyl)amino}methanimidic acid |
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| Traditional Name | {N-[(6-chloropyridin-3-yl)methyl]-N-(2-sulfoethyl)-(C-hydroxycarbonimidoyl)amino}methanimidic acid |
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| SMILES | OC(=N)N=C(O)N(CCS(O)(=O)=O)CC1=CN=C(Cl)C=C1 |
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| InChI Identifier | InChI=1S/C10H13ClN4O5S/c11-8-2-1-7(5-13-8)6-15(3-4-21(18,19)20)10(17)14-9(12)16/h1-2,5H,3-4,6H2,(H,18,19,20)(H3,12,14,16,17) |
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| InChI Key | UCZRQNICFJGZAI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 2-halopyridines. These are organic compounds containing a pyridine ring substituted at the 2-position by a halogen atom. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Pyridines and derivatives |
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| Sub Class | Halopyridines |
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| Direct Parent | 2-halopyridines |
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| Alternative Parents | |
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| Substituents | - 2-halopyridine
- Aryl chloride
- Aryl halide
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Heteroaromatic compound
- Organosulfonic acid
- Sulfonyl
- Alkanesulfonic acid
- Isourea
- Carboximidic acid derivative
- Azacycle
- Organic 1,3-dipolar compound
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organic oxide
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Organic oxygen compound
- Imine
- 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 | splash10-000i-0269000000-5cff4ef455b475f35fbb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004l-0590000000-cb2e500225cef4de9992 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-1900000000-bf999b79c3834e073ca5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9053000000-206f03e23749f108ddc8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-5090000000-aedd1ae0f80cae9bcfa7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9420000000-aa2bd6ceadd09e35b612 | 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 | Not Available |
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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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