| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:36:46 UTC |
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| Update date | 2018-05-28 18:37:35 UTC |
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| Primary ID | FDB023913 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4-Hydroxy tolbutamide |
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| Description | 4-Hydroxy tolbutamide belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on 4-Hydroxy tolbutamide. |
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| CAS Number | 1185112-19-9 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C12H18N2O4S |
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| IUPAC name | 3-butyl-1-[4-(hydroxymethyl)benzenesulfonyl]urea |
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| InChI Identifier | InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16) |
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| InChI Key | SJRHYONYKZIRPM-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCNC(=O)NS(=O)(=O)C1=CC=C(CO)C=C1 |
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| Average Molecular Weight | 286.347 |
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| Monoisotopic Molecular Weight | 286.098727764 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzenesulfonamides |
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| Direct Parent | Benzenesulfonamides |
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| Alternative Parents | |
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| Substituents | - Benzenesulfonamide
- Benzenesulfonyl group
- Benzyl alcohol
- Sulfonylurea
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Aminosulfonyl compound
- Carbonic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic alcohol
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Source: Biological location: |
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| Role | Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | |
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| Spectra |
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| Spectra | |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| Predicted GC-MS | 4-Hydroxy tolbutamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0c00-7980000000-79f53f4297ab2ff88696 | Spectrum | | Predicted GC-MS | 4-Hydroxy tolbutamide, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9823000000-8735d28a2bdfb4492da6 | Spectrum | | Predicted GC-MS | 4-Hydroxy tolbutamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 4-Hydroxy tolbutamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ri-6790000000-15179d796c15f8bff29d | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05g0-9500000000-211280021c7662da1508 | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9100000000-9025f9817a60f20e38ef | 2016-08-02 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1290000000-4449465e9857aca8ee5f | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-1930000000-d20c0dffd148ceeeb600 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0573-8900000000-d3376933c13afb8faea0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0930000000-af56d043bc014bed1adc | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-f59e8d27a50f370ff6a9 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9300000000-b6b22115bf1475d3d935 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-3940000000-12a4c46026f2e5b3ba5f | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-3900000000-e692b3121c16132704a9 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abc-9700000000-c7adc54472f91da241bd | 2021-09-25 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 3529 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 3656 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB06408 |
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| CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | Not Available |
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| BIGG ID | 2299999 |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Food Biomarker Ontology | Not Available |
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| VMH ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | Not Available |
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| SuperScent ID | Not Available |
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| Wikipedia ID | Not Available |
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| Phenol-Explorer Metabolite ID | Not Available |
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| Duplicate IDS | Not Available |
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| Old DFC IDS | Not Available |
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| Associated Foods |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | Not Available |
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| Enzymes | Not Available |
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| Pathways | Not Available |
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| Metabolism | Not Available |
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| Biosynthesis | Not Available |
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| Organoleptic Properties |
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| Flavours | Not Available |
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| Files |
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| MSDS | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| General Reference | Not Available |
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| Content Reference | |
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