Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 12:33:26 UTC |
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Update Date | 2016-11-09 01:23:12 UTC |
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Accession Number | CHEM044768 |
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Identification |
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Common Name | 7-(4-(4-fluoro-6-(2-(2-vinylsulfonylethoxy)ethylamino)-1,3,5-triazine- 2-ylamino)-2-ureidophenylazo)naphthalene-1,3,6-trisulfonic acid |
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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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7-[(e)-2-(4-{[4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-6-fluoro-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-[(C-hydroxycarbonimidoyl)amino]phenyl)diazen-1-yl]naphthalene-1,3,6-trisulfonate | Generator | 7-[(e)-2-(4-{[4-({2-[2-(ethenesulphonyl)ethoxy]ethyl}imino)-6-fluoro-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-[(C-hydroxycarbonimidoyl)amino]phenyl)diazen-1-yl]naphthalene-1,3,6-trisulphonate | Generator | 7-[(e)-2-(4-{[4-({2-[2-(ethenesulphonyl)ethoxy]ethyl}imino)-6-fluoro-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-[(C-hydroxycarbonimidoyl)amino]phenyl)diazen-1-yl]naphthalene-1,3,6-trisulphonic acid | Generator |
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Chemical Formula | C26H26FN9O13S4 |
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Average Molecular Mass | 819.780 g/mol |
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Monoisotopic Mass | 819.052 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | 7-[(E)-2-(4-{[4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-6-fluoro-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene]amino}-2-[(C-hydroxycarbonimidoyl)amino]phenyl)diazen-1-yl]naphthalene-1,3,6-trisulfonic acid |
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Traditional Name | 7-[(E)-2-(4-{[4-({2-[2-(ethenesulfonyl)ethoxy]ethyl}imino)-6-fluoro-1,3-dihydro-1,3,5-triazin-2-ylidene]amino}-2-(C-hydroxycarbonimidoylamino)phenyl)diazen-1-yl]naphthalene-1,3,6-trisulfonic acid |
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SMILES | OC(=N)NC1=C(C=CC(=C1)N=C1NC(F)=NC(N1)=NCCOCCS(=O)(=O)C=C)\N=N\C1=CC2=C(C=C(C=C2C=C1S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O |
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InChI Identifier | InChI=1S/C26H26FN9O13S4/c1-2-50(38,39)8-7-49-6-5-29-25-32-23(27)33-26(34-25)30-15-3-4-18(19(11-15)31-24(28)37)35-36-20-13-17-14(10-22(20)53(46,47)48)9-16(51(40,41)42)12-21(17)52(43,44)45/h2-4,9-13H,1,5-8H2,(H3,28,31,37)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,32,33,34)/b36-35+ |
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InChI Key | HYEFCMYYZLVGFL-ULDVOPSXSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. 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 | Naphthalene sulfonic acids and derivatives |
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Direct Parent | 2-naphthalene sulfonates |
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Alternative Parents | |
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Substituents | - 2-naphthalene sulfonate
- 1-naphthalene sulfonate
- 2-naphthalene sulfonic acid or derivatives
- 1-naphthalene sulfonic acid or derivatives
- 1-sulfo,2-unsubstituted aromatic compound
- Arylsulfonic acid or derivatives
- Halo-s-triazine
- 1,3,5-triazine
- Triazine
- Monocyclic benzene moiety
- Aryl halide
- Aryl fluoride
- Heteroaromatic compound
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Sulfone
- Isourea
- Azo compound
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Ether
- Dialkyl ether
- Carboximidic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Imine
- 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 | splash10-0006-9003101850-265b55d85704eb59662c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01tl-2001006910-fc5a9ebd7a3071280100 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00ko-6197115300-611aa66a5fc5e37cf34f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-008c-5004002910-433de465a6804f192a70 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9002002200-80994751de2443e13cd6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-9014000000-cd71dd34f2c51888dafb | 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 | Not Available |
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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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