| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:35:47 UTC |
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| Update Date | 2016-11-09 01:13:42 UTC |
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| Accession Number | CHEM008018 |
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| Identification |
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| Common Name | Tolclofos-methyl |
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| Class | Small Molecule |
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| Description | An organic thiophosphate that is 2,6-dichloro-4-methylphenol in which the hydrogen of the hydroxy group group has been replaced by a dimethoxyphosphorothioyl group. Tolclofos-methyl is a phospholipid biosynthesis inhibitor and fungicide that is used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolfsii, Typhula ishikariensis, and Rhizoctonia solani. |
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| Contaminant Sources | - My Exposome Chemicals
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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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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| Basilex | ChEBI | | Grancer | ChEBI | | O-(2,6-Dichloro-4-methylphenyl)phosphorothioic acid O,O-dimethyl ester | ChEBI | | O-2,6-Dichloro-p-tolyl O,O-dimethyl phosphorothioate | ChEBI | | Risolex | ChEBI | | Rizolex | ChEBI | | S-3349 | ChEBI | | Tolclofos-me | ChEBI | | O-(2,6-Dichloro-4-methylphenyl)phosphorothioate O,O-dimethyl ester | Generator | | O-2,6-Dichloro-p-tolyl O,O-dimethyl phosphorothioic acid | Generator | | (2,6-dichloro-4-Methylphenoxy)-dimethoxy-sulphanylidene-$l^{5}-phosphane | Generator | | (O,O-Dimethyl O-(2,6-dichloro-4-methylphenyl)phosphorothioate) | MeSH | | Tolclofos-methyl | MeSH |
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| Chemical Formula | C9H11Cl2O3PS |
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| Average Molecular Mass | 301.120 g/mol |
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| Monoisotopic Mass | 299.954 g/mol |
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| CAS Registry Number | 57018-04-9 |
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| IUPAC Name | O-2,6-dichloro-4-methylphenyl O,O-dimethyl phosphorothioate |
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| Traditional Name | tolclofos-methyl |
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| SMILES | COP(=S)(OC)OC1=C(Cl)C=C(C)C=C1Cl |
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| InChI Identifier | InChI=1S/C9H11Cl2O3PS/c1-6-4-7(10)9(8(11)5-6)14-15(16,12-2)13-3/h4-5H,1-3H3 |
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| InChI Key | OBZIQQJJIKNWNO-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Organic thiophosphoric acids and derivatives |
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| Sub Class | Thiophosphoric acid esters |
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| Direct Parent | Phenyl thiophosphates |
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| Alternative Parents | |
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| Substituents | - Phenyl thiophosphate
- Phenoxy compound
- 1,3-dichlorobenzene
- Thiophosphate triester
- Chlorobenzene
- Halobenzene
- Toluene
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Hydrocarbon derivative
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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 | splash10-0udi-0009000000-f9811a8da4bc8b11f619 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-0109000000-2a8909a354c47703dcfe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01x0-5892000000-bc50fa2c8a484a009009 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-e7f7638f5df4d166caa6 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-51f39eb9a69278a09b8e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-1290000000-e0fc5b0e4eb0f4057c31 | 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 | 81731 |
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| PubChem Compound ID | 91664 |
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| Kegg Compound ID | C18407 |
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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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