| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:16 UTC |
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| Update date | 2019-11-26 03:07:11 UTC |
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| Primary ID | FDB012606 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Benzyl thiocyanate |
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| Description | Benzyl thiocyanate, also known as solvat 14 or tropeolin, belongs to the class of organic compounds known as benzyl thiocyanates. These are aromatic compounds containing an thiocyanate group that is S-substituted to a benzyl group. Benzyl thiocyanate is possibly neutral. Benzyl thiocyanate has been detected, but not quantified in, brassicas and garden cress. This could make benzyl thiocyanate a potential biomarker for the consumption of these foods. |
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| CAS Number | 3012-37-1 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| alpha-Thiocyanatotoluene | ChEBI | | Solvat 14 | ChEBI | | Thiocyanic acid benzyl ester | ChEBI | | Thiocyanic acid, phenylmethyl ester | ChEBI | | Tropeolin | ChEBI | | a-Thiocyanatotoluene | Generator | | Α-thiocyanatotoluene | Generator | | Thiocyanate benzyl ester | Generator | | Thiocyanate, phenylmethyl ester | Generator | | Benzyl thiocyanic acid | Generator | | alpha -Thiocyanatotoluene | HMDB | | alpha-Thiocyanato-toluene | HMDB | | Benzyl rhodanide | HMDB | | Benzyl-thiocyanate | HMDB | | Benzylrhodonid | HMDB | | Benzylthiocyanate | HMDB | | Phenylmethyl thiocyanate | HMDB | | Phenylmethyl thiocyanate, 9ci | HMDB | | Thiocyanic acid, benzyl ester | HMDB | | α-thiocyanatotoluene | biospider | | Alpha-thiocyanatotoluene | biospider | | Phenylmethyl thiocyanate, 9CI | db_source | | Toluene, α-thiocyanato- | biospider | | Toluene, alpha-thiocyanato- | biospider | | α-thiocyanatotoluene | Generator |
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| Predicted Properties | |
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| Chemical Formula | C8H7NS |
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| IUPAC name | (benzylsulfanyl)carbonitrile |
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| InChI Identifier | InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2 |
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| InChI Key | ABNDFSOIUFLJAH-UHFFFAOYSA-N |
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| Isomeric SMILES | N#CSCC1=CC=CC=C1 |
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| Average Molecular Weight | 149.213 |
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| Monoisotopic Molecular Weight | 149.029919919 |
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| Classification |
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| Description | belongs to the class of organic compounds known as benzyl thiocyanates. These are aromatic compounds containing an thiocyanate group that is S-substituted to a benzyl group. |
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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 | Benzyl thiocyanates |
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| Direct Parent | Benzyl thiocyanates |
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| Alternative Parents | |
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| Substituents | - Benzyl thiocyanate
- Sulfenyl compound
- Thiocyanate
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organonitrogen compound
- 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 | Route of exposure: Source: Biological location: |
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| Role | Biological role: |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 64.40%; H 4.73%; N 9.39%; S 21.49% | DFC |
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| Melting Point | Mp 41-42° | DFC |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | 1.99 | HANSCH,C ET AL. (1995) |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-0006-9000000000-68f98454bb5712d637cc | JSpectraViewer | MoNA | | GC-MS | GC-MS Spectrum - GC-EI-TOF (Non-derivatized) | splash10-0006-9000000000-68f98454bb5712d637cc | JSpectraViewer | MoNA | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-ef35bd6bfa9dc0a36122 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-1900000000-fb499fc651424df15864 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9600000000-6f653a1ae3a4b8cdc82b | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9300000000-828cc6935e8d68130249 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052b-6900000000-4da6b1c520d7ae062cfe | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9100000000-374a7bfeeaae03ccc56a | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-16384896c6f34035bb74 | JSpectraViewer |
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| External Links |
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| ChemSpider ID | 17163 |
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| ChEMBL ID | CHEMBL2251721 |
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| KEGG Compound ID | C02660 |
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| Pubchem Compound ID | 18170 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 16017 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB34273 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HJG87-Q:HJG87-Q |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | BENZYL-THIOCYANATE |
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| BIGG ID | Not Available |
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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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Biological Effects and Interactions |
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| Health Effects / Bioactivities | | Descriptor | ID | Definition | Reference |
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| anti neoplastic | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | | anti septic | 33281 | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. | DUKE | | flatulent | | | DUKE | | goitrogenic | | | DUKE | | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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