| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:40:57 UTC |
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| Update Date | 2016-11-09 01:13:45 UTC |
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| Accession Number | CHEM008217 |
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| Identification |
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| Common Name | Fipronil-sulfide |
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| Class | Small Molecule |
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| Description | A member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfanyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
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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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| Fipronil-sulphide | Generator | | Fipronil sulphide | Generator |
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| Chemical Formula | C12H4Cl2F6N4S |
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| Average Molecular Mass | 421.140 g/mol |
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| Monoisotopic Mass | 419.944 g/mol |
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| CAS Registry Number | 120067-83-6 |
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| IUPAC Name | 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]-1H-pyrazole-3-carbonitrile |
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| Traditional Name | 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfanyl]pyrazole-3-carbonitrile |
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| SMILES | NC1=C(SC(F)(F)F)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N |
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| InChI Identifier | InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2 |
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| InChI Key | FQXWEKADCSXYOC-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
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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 | Pyrazoles |
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| Direct Parent | Phenylpyrazoles |
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| Alternative Parents | |
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| Substituents | - Phenylpyrazole
- Trifluoromethylbenzene
- Aryl thioether
- 1,3-dichlorobenzene
- Chlorobenzene
- Halobenzene
- Alkylarylthioether
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Heteroaromatic compound
- Trihalomethane
- Thioether
- Sulfenyl compound
- Azacycle
- Carbonitrile
- Nitrile
- Primary amine
- Organochloride
- Organohalogen compound
- Organofluoride
- Organonitrogen compound
- Alkyl fluoride
- Hydrocarbon derivative
- Halomethane
- Organosulfur compound
- Organopnictogen compound
- Organic nitrogen compound
- Amine
- Alkyl halide
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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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 | splash10-00di-0001900000-120d9385ce3af9799bc7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0001900000-48f64b8e844ffe59f6e2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0v4i-2379000000-8322a488d5e4502f41e0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000900000-482a6d9fd0e840c6301b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0201900000-072cd39a70a0fd647572 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gdl-5691000000-38fe714ae238165ca453 | 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 | 83488 |
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| PubChem Compound ID | 9953940 |
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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 | |
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