| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:26:53 UTC |
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| Update Date | 2016-11-09 01:15:37 UTC |
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| Accession Number | CHEM017538 |
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| Identification |
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| Common Name | 2,3,6-Trichlorobenzoic acid |
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| Class | Small Molecule |
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| Description | A chlorobenzoic acid that is benzoic acid in which the hydrogens at positions 2, 3, and 6 have been replaced by chlorines. A synthetic auxin, it is used as a post-emergence herbicide to control weeds in various cereal crops. Not approved for use within the European Union. |
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| Contaminant Sources | - 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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| 2,3,6-TCBA | ChEBI | | 2,3,6-Trichlorobenzoic acid | Kegg | | 2,3,6-Trichlorobenzoate | Generator | | 2,3,6-TBA | MeSH |
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| Chemical Formula | C7H3Cl3O2 |
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| Average Molecular Mass | 225.450 g/mol |
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| Monoisotopic Mass | 223.920 g/mol |
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| CAS Registry Number | 50-31-7 |
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| IUPAC Name | 2,3,6-trichlorobenzoic acid |
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| Traditional Name | 2,3,6-trichlorobenzoic acid |
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| SMILES | OC(=O)C1=C(Cl)C=CC(Cl)=C1Cl |
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| InChI Identifier | InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12) |
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| InChI Key | XZIDTOHMJBOSOX-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. |
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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 | Benzoic acids and derivatives |
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| Direct Parent | Halobenzoic acids |
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| Alternative Parents | |
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| Substituents | - Halobenzoic acid
- 3-halobenzoic acid
- 2-halobenzoic acid
- 3-halobenzoic acid or derivatives
- 2-halobenzoic acid or derivatives
- Benzoic acid
- 1-carboxy-2-haloaromatic compound
- Benzoyl
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Vinylogous halide
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organochloride
- Organohalogen compound
- Organic oxide
- 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 | splash10-00di-0090000000-c03c9fe29cfa89b8258b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0090000000-98f82d5b32464317071c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0089-1940000000-ec8d6aff201b172a20b5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00b9-0970000000-21e5737beee3a03e4ca0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0190000000-c4c920337ccf89f584c4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-1910000000-ec6c063d58e36c42b819 | 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 | 81946 |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | C18767 |
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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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