Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-19 03:59:04 UTC |
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Update Date | 2016-11-09 01:14:37 UTC |
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Accession Number | CHEM012636 |
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Identification |
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Common Name | 2-Naphthalenecarboxamide, N,N'-(2-chloro-1,4-phenylene)bis[4-[(2,5-dichlorophenyl)azo]-3-hydroxy- |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - HPV EPA Chemicals
- STOFF IDENT Compounds
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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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(4E)-N-[2-Chloro-4-({[(4E)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl](hydroxy)methylidene}amino)phenyl]-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboximidate | Generator |
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Chemical Formula | C40H23Cl5N6O4 |
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Average Molecular Mass | 828.910 g/mol |
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Monoisotopic Mass | 826.022 g/mol |
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CAS Registry Number | 5280-78-4 |
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IUPAC Name | (4E)-N-[2-chloro-4-({[(4E)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalen-2-yl](hydroxy)methylidene}amino)phenyl]-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxo-3,4-dihydronaphthalene-2-carboximidic acid |
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Traditional Name | (4E)-N-[2-chloro-4-({[(4E)-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxonaphthalen-2-yl](hydroxy)methylidene}amino)phenyl]-4-[2-(2,5-dichlorophenyl)hydrazin-1-ylidene]-3-oxonaphthalene-2-carboximidic acid |
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SMILES | OC(=NC1=CC(Cl)=C(C=C1)N=C(O)C1=CC2=CC=CC=C2\C(=N/NC2=C(Cl)C=CC(Cl)=C2)C1=O)C1=CC2=CC=CC=C2\C(=N/NC2=C(Cl)C=CC(Cl)=C2)C1=O |
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InChI Identifier | InChI=1S/C40H23Cl5N6O4/c41-22-9-12-29(43)33(17-22)48-50-35-25-7-3-1-5-20(25)15-27(37(35)52)39(54)46-24-11-14-32(31(45)19-24)47-40(55)28-16-21-6-2-4-8-26(21)36(38(28)53)51-49-34-18-23(42)10-13-30(34)44/h1-19,48-49H,(H,46,54)(H,47,55)/b50-35+,51-36+ |
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InChI Key | QCLKBJKESKISHE-ZRFMCYSTSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as naphthalenecarboxylic acids and derivatives. Naphthalenecarboxylic acids and derivatives are compounds containing a naphthalene moiety, which bears a carboxylic acid group or a derivative at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Naphthalenes |
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Sub Class | Naphthalenecarboxylic acids and derivatives |
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Direct Parent | Naphthalenecarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - 2-naphthalenecarboxylic acid or derivatives
- Anilide
- N-arylamide
- Phenylhydrazine
- 1,4-dichlorobenzene
- Halobenzene
- Chlorobenzene
- Monocyclic benzene moiety
- Aryl halide
- Aryl chloride
- Cyclic ketone
- Secondary carboxylic acid amide
- Ketone
- Carboxamide group
- Hydrazone
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Carbonyl group
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic 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 | splash10-0059-0100502090-b041a699874b0b520a66 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-0013905000-bd126357ab39ad4e982b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0159-0945300000-d7eb2bee9b45c3d10ac0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0200002090-d512187f553c0827db7c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ar0-0904445370-9976bd8f0a28aea18d5c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ab9-0902100000-7cbcea719fbf5290bc4f | 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 | 9576552 |
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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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