| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2014-08-29 06:51:46 UTC |
|---|
| Update Date | 2016-11-09 01:09:09 UTC |
|---|
| Accession Number | CHEM003496 |
|---|
| Identification |
|---|
| Common Name | Spirodiclofen |
|---|
| Class | Small Molecule |
|---|
| Description | Spirodiclofen is a foliar applied acaricide active against a range of mites on fruit and nuts with selective, non-systemic action and disruption of mite development. |
|---|
| Contaminant Sources | - HPV EPA Chemicals
- My Exposome Chemicals
- STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | - Acaricide
- Ester
- Ether
- Organic Compound
- Organochloride
- Pesticide
- Synthetic Compound
|
|---|
| Chemical Structure | |
|---|
| Synonyms | Not Available |
|---|
| Chemical Formula | C21H24Cl2O4 |
|---|
| Average Molecular Mass | 411.319 g/mol |
|---|
| Monoisotopic Mass | 410.105 g/mol |
|---|
| CAS Registry Number | 148477-71-8 |
|---|
| IUPAC Name | 3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate |
|---|
| Traditional Name | 3-(3,5-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate |
|---|
| SMILES | CCC(C)(C)C(=O)OC1=C(C(=O)OC11CCCCC1)C1=CC(Cl)=CC(Cl)=C1 |
|---|
| InChI Identifier | InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(13-10-14(22)12-15(23)11-13)18(24)27-21(17)8-6-5-7-9-21/h10-12H,4-9H2,1-3H3 |
|---|
| InChI Key | OYNVHVAEOLJJPV-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Halobenzenes |
|---|
| Direct Parent | Dichlorobenzenes |
|---|
| Alternative Parents | |
|---|
| Substituents | - 1,3-dichlorobenzene
- Fatty acid ester
- Aryl chloride
- Aryl halide
- 2-furanone
- Dicarboxylic acid or derivatives
- Fatty acyl
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Dihydrofuran
- Enol ester
- Carboxylic acid ester
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid derivative
- Organochloride
- Organooxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organohalogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Exogenous |
|---|
| Cellular Locations | |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Appearance | White powder. |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01ot-8073900000-8227aee0dd42f7341e99 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9131000000-43c6dc44f33b5a1b7b22 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00mp-9000000000-72cd9e97d6579e3e73c0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1342900000-169837dde1ac7a650767 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aou-7946700000-b49ed46ad72045624af3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9571000000-9bcc6c102fd1aee03117 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
|---|
| Uses/Sources | This is a man-made compound that is used as a pesticide. |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Spirodiclofen |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 22833506 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
