| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 03:15:40 UTC |
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| Update Date | 2016-11-09 01:14:07 UTC |
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| Accession Number | CHEM010047 |
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| Identification |
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| Common Name | Phenol, 2,4,5-trichloro-, sodium salt (1:1) |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HPV EPA Chemicals
- 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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| Sodium 2,4,5-trichlorobenzen-1-olic acid | Generator | | 2,4,5-Trichlorophenolate | MeSH | | 2,4,5-Trichlorophenol | MeSH | | 2,4,5-Trichlorophenol, sodium salt | MeSH | | 2,4,5-Trichlorophenol, copper salt | MeSH | | 2,4,5-Trichlorophenol, potassium salt | MeSH |
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| Chemical Formula | C6H2Cl3NaO |
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| Average Molecular Mass | 219.420 g/mol |
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| Monoisotopic Mass | 217.907 g/mol |
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| CAS Registry Number | 136-32-3 |
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| IUPAC Name | sodium 2,4,5-trichlorobenzen-1-olate |
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| Traditional Name | sodium 2,4,5-trichlorophenolate |
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| SMILES | [Na+].[O-]C1=C(Cl)C=C(Cl)C(Cl)=C1 |
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| InChI Identifier | InChI=1S/C6H3Cl3O.Na/c7-3-1-5(9)6(10)2-4(3)8;/h1-2,10H;/q;+1/p-1 |
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| InChI Key | KWFOMJTYKROHLX-UHFFFAOYSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. |
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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 | Halobenzenes |
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| Direct Parent | Chlorobenzenes |
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| Alternative Parents | |
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| Substituents | - Phenoxide
- Chlorobenzene
- Aryl halide
- Aryl chloride
- Organic metal halide
- Organic alkali metal salt
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organic sodium salt
- Organic salt
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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, Negative | splash10-014i-0090000000-5885439bcf16e6951d44 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0090000000-62e53f84ce691fdf9deb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0190000000-916ebd39eb8ff3fdbc35 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-31ab7d225b0ef299322f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0090000000-ce3a9d3e220eabc11372 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-066r-1910000000-98b27702e3beb761bb08 | 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 | Not Available |
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| PubChem Compound ID | 8688 |
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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 | Not Available |
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