Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 04:30:03 UTC |
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Update Date | 2016-11-09 01:15:38 UTC |
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Accession Number | CHEM017622 |
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Identification |
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Common Name | (+-)-Indoxacarb |
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Class | Small Molecule |
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Description | |
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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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Methyl 7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4ah,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylic acid | Generator |
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Chemical Formula | C22H17ClF3N3O7 |
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Average Molecular Mass | 527.840 g/mol |
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Monoisotopic Mass | 527.071 g/mol |
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CAS Registry Number | 144171-61-9 |
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IUPAC Name | methyl 7-chloro-2-{[(methoxycarbonyl)[4-(trifluoromethoxy)phenyl]amino]carbonyl}-2H,3H,4aH,5H-indeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate |
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Traditional Name | dpx-JW062 |
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SMILES | COC(=O)N(C(=O)N1COC2(CC3=CC(Cl)=CC=C3C2=N1)C(=O)OC)C1=CC=C(OC(F)(F)F)C=C1 |
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InChI Identifier | InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3 |
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InChI Key | VBCVPMMZEGZULK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as phenylcarbamic acid esters. These are ester derivatives of phenylcarbamic acids. |
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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 | Phenylcarbamic acid esters |
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Direct Parent | Phenylcarbamic acid esters |
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Alternative Parents | |
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Substituents | - Phenylcarbamic acid ester
- N-phenylurea
- Indane
- Phenoxy compound
- Phenol ether
- Aryl chloride
- Aryl halide
- Semicarbazone
- Semicarbazide
- Carbamic acid ester
- Methyl ester
- Trihalomethane
- Carboxylic acid ester
- Carbonic acid derivative
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Hydrocarbon derivative
- Organofluoride
- Organochloride
- Organohalogen compound
- Alkyl fluoride
- Organonitrogen compound
- Organic nitrogen compound
- Organopnictogen compound
- Organooxygen compound
- Carbonyl group
- Organic oxygen compound
- Organic oxide
- Alkyl halide
- Halomethane
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 | splash10-004i-0000090000-4f97f366921e4e449d66 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0010490000-64ebc67677a69262a6ca | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0hh0-2071900000-c8c4c27acbaca5b8f710 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000290000-18efe8af03ec017c9a01 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05dj-0094750000-0363aac7f48a31b40794 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00sr-1190300000-9d44e9261a77b7f15427 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0080790000-4ea50bd5da83dbd892c0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03l9-0090800000-ce9df227ffc54062c451 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0wvi-0490010000-f2a2fef0fbc30a5cb1e7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0000490000-470084a6910f597a1e31 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00lr-1090400000-81b045f1c761facd49a7 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-9333100000-2e4ae192bc778eedfadc | 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 | HMDB0253481 |
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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 | 8112367 |
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ChEBI ID | Not Available |
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PubChem Compound ID | 9936739 |
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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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