| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 02:58:08 UTC |
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| Update Date | 2016-11-09 01:13:55 UTC |
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| Accession Number | CHEM009099 |
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| Identification |
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| Common Name | Benzenesulfonic acid, 4-[(4-aminophenyl)azo]- |
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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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| 4-[2-(4-Aminophenyl)diazen-1-yl]benzene-1-sulfonate | Generator | | 4-[2-(4-Aminophenyl)diazen-1-yl]benzene-1-sulphonate | Generator | | 4-[2-(4-Aminophenyl)diazen-1-yl]benzene-1-sulphonic acid | Generator | | 4-(4-aminophenylazo)Benzene sulfonic acid | MeSH | | 4-(4-aminophenylazo)Benzenesulfonic acid, potassium salt | MeSH | | 4-(4-aminophenylazo)Benzenesulfonic acid | MeSH | | 4-APABS | MeSH | | 4-(4-aminophenylazo)Benzenesulfonic acid, sodium salt | MeSH |
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| Chemical Formula | C12H11N3O3S |
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| Average Molecular Mass | 277.300 g/mol |
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| Monoisotopic Mass | 277.052 g/mol |
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| CAS Registry Number | 104-23-4 |
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| IUPAC Name | 4-[2-(4-aminophenyl)diazen-1-yl]benzene-1-sulfonic acid |
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| Traditional Name | 4-[2-(4-aminophenyl)diazen-1-yl]benzenesulfonic acid |
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| SMILES | NC1=CC=C(C=C1)N=NC1=CC=C(C=C1)S(O)(=O)=O |
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| InChI Identifier | InChI=1S/C12H11N3O3S/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(8-6-11)19(16,17)18/h1-8H,13H2,(H,16,17,18) |
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| InChI Key | PPVRMPPLECDING-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Azobenzenes |
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| Sub Class | Not Available |
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| Direct Parent | Azobenzenes |
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| Alternative Parents | |
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| Substituents | - Azobenzene
- Benzenesulfonate
- Benzenesulfonyl group
- 1-sulfo,2-unsubstituted aromatic compound
- Arylsulfonic acid or derivatives
- Aniline or substituted anilines
- Benzenoid
- Monocyclic benzene moiety
- Sulfonyl
- Organosulfonic acid
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Azo compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organosulfur compound
- Organonitrogen compound
- Amine
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic 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-0090000000-c3500ed979261fcd815e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-0290000000-576b77c7a1bfaebd270b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gc0-4910000000-ef9ae98200cacad8a964 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0090000000-b56666d9c25b5131029f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0190000000-11504adcbe9389d87991 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-1920000000-b973a88cbaf89502713e | 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 | 17224 |
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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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