| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:10:02 UTC |
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| Update date | 2019-08-01 18:42:26 UTC |
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| Primary ID | FDB012199 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Benzyl isothiocyanate |
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| Description | Benzyl isothiocyanate, also known as tromalyt or benzylsenfoel, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzyl isothiocyanate has been detected, but not quantified in, garden cresses (Lepidium sativum) and horseradishes (Armoracia rusticana). This could make benzyl isothiocyanate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Benzyl isothiocyanate. |
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| CAS Number | 622-78-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | Not Available |
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| Chemical Formula | C8H7NS |
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| IUPAC name | |
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| InChI Identifier | InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 |
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| InChI Key | MDKCFLQDBWCQCV-UHFFFAOYSA-N |
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| Isomeric SMILES | S=C=NCC1=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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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| Direct Parent | Benzene and substituted derivatives |
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| Alternative Parents | |
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| Substituents | - Monocyclic benzene moiety
- Isothiocyanate
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- 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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| Ontology | No ontology term |
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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° | DFC |
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| Boiling Point | Bp12 125-126° | DFC |
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| Experimental Water Solubility | 0.109 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Experimental logP | 3.16 | 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 | |
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| EI-MS/GC-MS | Not Available |
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| MS/MS | Not Available |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 2256 |
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| ChEMBL ID | CHEMBL55285 |
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| KEGG Compound ID | C03098 |
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| Pubchem Compound ID | 2346 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 17484 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB33969 |
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| CRC / DFC (Dictionary of Food Compounds) ID | HFB54-D:HFB54-D |
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| EAFUS ID | 324 |
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| Dr. Duke ID | BENZYL-ISOTHIOCYANATE |
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| BIGG ID | Not Available |
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| KNApSAcK ID | C00032761 |
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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 | rw1012031 |
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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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| albuminurigenic | | | DUKE | | allergenic | 50904 | A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. | DUKE | | anti helmintic | 33281 | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. | DUKE | | anti asthmatic | 49167 | A drug used to treat asthma. | DUKE | | anti bacterial | 33282 | A substance that kills or slows the growth of bacteria. | DUKE | | antibiotic | 22582 | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. | DUKE | | anti mutagenic | | | DUKE | | anti neoplastic | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | | anti nitrosaminic | | | DUKE | | antitumor | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | | anti viral | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | | flatulent | | | DUKE | | fungicide | 24127 | A substance used to destroy fungal pests. | DUKE | | herbicide | 24527 | A substance used to destroy plant pests. | DUKE | | insecticide | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | | irritant | | | DUKE | | laxative | 50503 | An agent that produces a soft formed stool, and relaxes and loosens the bowels, typically used over a protracted period, to relieve constipation. Compare with cathartic, which is a substance that accelerates defecation. A substances can be both a laxative and a cathartic. | DUKE | | nematicide | 25491 | A substance used to destroy pests of the phylum Nematoda (roundworms). | 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 | | viristat | | | 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 | | Flavor | Citations |
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| mild |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | watercress |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | dusty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | medicinal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | horseradish |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | oily |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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