| Record Information |
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| Version | 1.0 |
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| Creation Date | 2014-08-29 06:51:46 UTC |
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| Update Date | 2016-11-09 01:09:09 UTC |
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| Accession Number | CHEM003501 |
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| Identification |
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| Common Name | Thidiazuron |
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| Class | Small Molecule |
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| Description | Thidiazuron is an herbicide and defoliant plant growth regulator used particularly in cotton crops. It is absorbed by leaves. |
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| Contaminant Sources | - STOFF IDENT Compounds
- T3DB toxins
- ToxCast & Tox21 Chemicals
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| Contaminant Type | - Amine
- Herbicide
- Organic Compound
- Pesticide
- Synthetic Compound
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea | MeSH | | DROPP | MeSH |
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| Chemical Formula | C9H8N4OS |
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| Average Molecular Mass | 220.251 g/mol |
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| Monoisotopic Mass | 220.042 g/mol |
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| CAS Registry Number | 51707-55-2 |
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| IUPAC Name | N'-phenyl-N-(1,2,3-thiadiazol-5-yl)carbamimidic acid |
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| Traditional Name | N'-phenyl-N-(1,2,3-thiadiazol-5-yl)carbamimidic acid |
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| SMILES | OC(NC1=CN=NS1)=NC1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) |
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| InChI Key | HFCYZXMHUIHAQI-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | N-phenylureas |
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| Direct Parent | N-phenylureas |
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| Alternative Parents | |
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| Substituents | - N-phenylurea
- Azole
- Thiadiazole
- Heteroaromatic compound
- Carbonic acid derivative
- Urea
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- 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 | Exogenous |
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| Cellular Locations | - Cytoplasm
- Extracellular
- Tubulin
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | | Name | SMPDB Link | KEGG Link |
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| Carbon Metabolism | Not Available | 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 | Solid |
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| Appearance | White powder. |
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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 | splash10-0fkc-7960000000-f30d0ea85e4eb18ff693 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f6x-9510000000-5306579d8ff7fab7ae40 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ou-9100000000-c78604fd33efcdb8377c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00r6-9830000000-517c3b2d361f98f9e49e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-5900000000-35cf165d6ef594c39abd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-164fb84951f705ce74ab | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Dermal; inhalation. (1) |
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| Mechanism of Toxicity | The US EPA has found no information indicating thidiazuron shares a common mechanism of toxicity with other substances. (1) |
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| Metabolism | Not Available |
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| Toxicity Values | LD50 > 2 g/kg (1). |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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| Uses/Sources | Thidiazuron has been registered for use as a pre-harvest cotton defoliant or growth regulator. It removes green leaves and immature fruiting structures, which contribute to cotton staining. (1) |
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| Minimum Risk Level | Not Available |
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| Health Effects | Relatively few incidents of illness have been reported due to thidiazuron. Since 1992, OPP IDS has only reported 5 incidents as a result of thidiazuron exposure, which all show similar symptoms such as skin rash, nausea, and weakness. However, no medical treatment was required. (1) |
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| Symptoms | Minor skin rash, nausea, and weakness (1). |
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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 | Thidiazuron |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 40087 |
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| Kegg Compound ID | C18812 |
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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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