Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-06-03 12:40:44 UTC |
---|
Update Date | 2016-11-09 01:23:14 UTC |
---|
Accession Number | CHEM044909 |
---|
Identification |
---|
Common Name | 4-[4-chloro-6-(4-methyl-2-sulfophenylamino)-1,3,5-triazin-2-ylamino]-6-(4,5-dimethyl-2-sulfophenylazo)-5-hydroxynaphthalene-2,7-disulfonate |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
5-({6-chloro-4-[(4-methyl-2-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(e)-2-(4,5-dimethyl-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate | Generator | 5-({6-chloro-4-[(4-methyl-2-sulphophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(e)-2-(4,5-dimethyl-2-sulphophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulphonate | Generator | 5-({6-chloro-4-[(4-methyl-2-sulphophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(e)-2-(4,5-dimethyl-2-sulphophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulphonic acid | Generator |
|
---|
Chemical Formula | C28H24ClN7O13S4 |
---|
Average Molecular Mass | 830.230 g/mol |
---|
Monoisotopic Mass | 829.000 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | 5-({6-chloro-4-[(4-methyl-2-sulfophenyl)imino]-1,2,3,4-tetrahydro-1,3,5-triazin-2-ylidene}amino)-3-[(E)-2-(4,5-dimethyl-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid |
---|
Traditional Name | 5-({4-chloro-6-[(4-methyl-2-sulfophenyl)imino]-1,3-dihydro-1,3,5-triazin-2-ylidene}amino)-3-[(E)-2-(4,5-dimethyl-2-sulfophenyl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonic acid |
---|
SMILES | CC1=CC(=C(C=C1)N=C1NC(NC(Cl)=N1)=NC1=C2C(O)=C(\N=N\C3=C(C=C(C)C(C)=C3)S(O)(=O)=O)C(=CC2=CC(=C1)S(O)(=O)=O)S(O)(=O)=O)S(O)(=O)=O |
---|
InChI Identifier | InChI=1S/C28H24ClN7O13S4/c1-12-4-5-17(20(6-12)51(41,42)43)30-27-32-26(29)33-28(34-27)31-19-11-16(50(38,39)40)9-15-10-22(53(47,48)49)24(25(37)23(15)19)36-35-18-7-13(2)14(3)8-21(18)52(44,45)46/h4-11,37H,1-3H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)/b36-35+ |
---|
InChI Key | LWZDHUFESVTWHS-ULDVOPSXSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzoic acids and derivatives |
---|
Direct Parent | p-Hydroxybenzoic acid alkyl esters |
---|
Alternative Parents | |
---|
Substituents | - P-hydroxybenzoic acid alkyl ester
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01qa-0210003690-68227676742427faa1cd | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-0100116910-aa2a54f224447ff0e700 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fri-0921013100-462d20f25289d3d27f51 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gb9-0260035910-3a5bee073cb835e3f3bc | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-3651149810-c2aade93095b924d4230 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00ls-6941110000-26f05cf296e935705392 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | Not Available |
---|
FooDB ID | Not Available |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | Not Available |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | Not Available |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | Not Available |
---|