| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:42:46 UTC |
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| Update Date | 2016-11-09 01:13:46 UTC |
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| Accession Number | CHEM008286 |
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| Identification |
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| Common Name | Fluquinconazole |
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| Class | Small Molecule |
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| Description | A member of the class of quinazolines that is 6-fluoroquinazolin-4-one carrying additional 1,2,4-triazol-1-yl and 2,4-dichlorophenyl substituents at positions 2 and 3 respectively. A fungicide used to control Ascomycetes, Deuteromycetes and Basidiomycetes spp. on cereals, beets and fruit. |
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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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| 3-(2,4-Dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-4(3H)-quinazolinone | ChEBI | | Fluquinconazole | MeSH |
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| Chemical Formula | C16H8Cl2FN5O |
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| Average Molecular Mass | 376.170 g/mol |
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| Monoisotopic Mass | 375.009 g/mol |
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| CAS Registry Number | 136426-54-5 |
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| IUPAC Name | 3-(2,4-dichlorophenyl)-6-fluoro-2-(1H-1,2,4-triazol-1-yl)-3,4-dihydroquinazolin-4-one |
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| Traditional Name | fluquinconazole |
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| SMILES | FC1=CC2=C(C=C1)N=C(N1C=NC=N1)N(C2=O)C1=C(Cl)C=C(Cl)C=C1 |
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| InChI Identifier | InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H |
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| InChI Key | IJJVMEJXYNJXOJ-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Diazanaphthalenes |
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| Sub Class | Benzodiazines |
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| Direct Parent | Quinazolinamines |
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| Alternative Parents | |
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| Substituents | - Quinazolinamine
- 1,3-dichlorobenzene
- Chlorobenzene
- Halobenzene
- Pyrimidone
- Aryl chloride
- Aryl fluoride
- Aryl halide
- Monocyclic benzene moiety
- Pyrimidine
- Benzenoid
- Azole
- 1,2,4-triazole
- Heteroaromatic compound
- Lactam
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organochloride
- Organohalogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 | splash10-004i-0009000000-38d0260e67e0d670ba4a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0009000000-439d2d13de8aeccb5e39 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002k-3319000000-b15f753fe2f1d490a1ff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0009000000-ba12a7cc41ce428fb32f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0009000000-1c57137f27909742db8a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0019000000-00d808f43d729857e6b1 | 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 | 83923 |
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| PubChem Compound ID | 86417 |
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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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