| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:41:55 UTC |
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| Update Date | 2016-11-09 01:23:03 UTC |
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| Accession Number | CHEM044099 |
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| Identification |
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| Common Name | Bis[3,4,6-trichloro-2-(pentyloxycarbonyl)phenyl] oxalate |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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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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| Pentyl 2,3,5-trichloro-6-[(2-oxo-2-{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoic acid | Generator | | Bis(2,4,5-trichloro-6-carbopentoxyphenyl)oxalate | MeSH | | CPPO | MeSH |
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| Chemical Formula | C26H24Cl6O8 |
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| Average Molecular Mass | 677.170 g/mol |
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| Monoisotopic Mass | 673.960 g/mol |
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| CAS Registry Number | 30431-54-0 |
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| IUPAC Name | pentyl 2,3,5-trichloro-6-[(2-oxo-2-{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate |
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| Traditional Name | pentyl 2,3,5-trichloro-6-[(2-oxo-2-{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate |
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| SMILES | CCCCCOC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1OC(=O)C(=O)OC1=C(Cl)C=C(Cl)C(Cl)=C1C(=O)OCCCCC |
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| InChI Identifier | InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-19(31)13(27)11-15(29)21(17)39-25(35)26(36)40-22-16(30)12-14(28)20(32)18(22)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3 |
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| InChI Key | TZZLVFUOAYMTHA-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tetracarboxylic acids and derivatives |
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| Direct Parent | Tetracarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tetracarboxylic acid or derivatives
- Acylsalicylic acid or derivatives
- Phenoxyacetate
- Benzoate ester
- Phenol ester
- 2-halobenzoic acid or derivatives
- Halobenzoic acid or derivatives
- 3-halobenzoic acid or derivatives
- Benzoic acid or derivatives
- Phenoxy compound
- Benzoyl
- Halobenzene
- Chlorobenzene
- Aryl chloride
- Monocyclic benzene moiety
- Aryl halide
- Benzenoid
- Vinylogous halide
- Carboxylic acid ester
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- Organic oxygen 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, Positive | splash10-03k9-2019024000-b2a811e167066e53ab7c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9044000000-dfe8b5a0a699afaf6fdc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9151000000-b860123579bee069fa86 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-074i-1009016000-d4c87a581c2ab9affad9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ab9-1159034000-65d191cd19ff352dc44f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-2984000000-4a92ce50fab6422d119d | 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 | 93137 |
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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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