Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-06-03 13:17:20 UTC |
---|
Update Date | 2016-11-09 01:23:20 UTC |
---|
Accession Number | CHEM045444 |
---|
Identification |
---|
Common Name | 6-acetamido-4-hydroxy-3-[[4-[[2-(sufooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2-sulfonic acid |
---|
Class | Small Molecule |
---|
Description | Not Available |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
N-[(7Z)-8-oxo-6-SulfO-7-(2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}hydrazin-1-ylidene)-7,8-dihydronaphthalen-2-yl]ethanimidate | Generator | N-[(7Z)-8-oxo-6-SulphO-7-(2-{4-[2-(sulphooxy)ethanesulphonyl]phenyl}hydrazin-1-ylidene)-7,8-dihydronaphthalen-2-yl]ethanimidate | Generator | N-[(7Z)-8-oxo-6-SulphO-7-(2-{4-[2-(sulphooxy)ethanesulphonyl]phenyl}hydrazin-1-ylidene)-7,8-dihydronaphthalen-2-yl]ethanimidic acid | Generator |
|
---|
Chemical Formula | C20H19N3O11S3 |
---|
Average Molecular Mass | 573.560 g/mol |
---|
Monoisotopic Mass | 573.018 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | N-[(7Z)-8-oxo-6-sulfo-7-(2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}hydrazin-1-ylidene)-7,8-dihydronaphthalen-2-yl]ethanimidic acid |
---|
Traditional Name | N-[(7Z)-8-oxo-6-sulfo-7-(2-{4-[2-(sulfooxy)ethanesulfonyl]phenyl}hydrazin-1-ylidene)naphthalen-2-yl]ethanimidic acid |
---|
SMILES | CC(O)=NC1=CC2=C(C=C1)C=C(\C(=N/NC1=CC=C(C=C1)S(=O)(=O)CCOS(O)(=O)=O)C2=O)S(O)(=O)=O |
---|
InChI Identifier | InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,22H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/b23-19+ |
---|
InChI Key | NZIUUYVTBDHFPN-FCDQGJHFSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Naphthalenes |
---|
Sub Class | Not Available |
---|
Direct Parent | Naphthalenes |
---|
Alternative Parents | |
---|
Substituents | - Naphthalene
- N-acetylarylamine
- Benzenesulfonyl group
- Aryl ketone
- N-arylamide
- Phenylhydrazine
- Sulfuric acid ester
- Alkyl sulfate
- Sulfate-ester
- Sulfuric acid monoester
- Monocyclic benzene moiety
- Acetamide
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Sulfone
- Organic sulfuric acid or derivatives
- Secondary carboxylic acid amide
- Ketone
- Carboxamide group
- Hydrazone
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic homopolycyclic compound
|
---|
Molecular Framework | Aromatic homopolycyclic 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 | splash10-05i0-0121690000-e46f20425ed316f1d18b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0670-0690530000-0344c7cbbd59b7b6d127 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07bn-2953000000-c30fa8698c309516203a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-006t-3173890000-2e400adf6a60dbae614e | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9461620000-54f9e6006c5672dff8f1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dl-9830000000-f7f251139c06998e1ae8 | 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 | 5744432 |
---|
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 |
---|