Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:44:35 UTC |
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Update Date | 2023-02-21 17:23:50 UTC |
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HMDB ID | HMDB0033969 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Benzyl isothiocyanate |
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Description | Benzyl isothiocyanate, also known as benzylsenfoel or a-isothiocyanatotoluene, 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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Structure | InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 |
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Synonyms | Value | Source |
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alpha-Isothiocyanatotoluene | ChEBI | Benzylsenfoel | ChEBI | Isothiocyanic acid, benzyl ester | ChEBI | a-Isothiocyanatotoluene | Generator | Α-isothiocyanatotoluene | Generator | Isothiocyanate, benzyl ester | Generator | Benzyl isothiocyanic acid | Generator | (Isothiocyanatomethyl)-benzene | HMDB | (Isothiocyanatomethyl)benzene | HMDB | (Isothiocyanatomethyl)benzene, 9ci | HMDB | AB 2 | HMDB | alpha-Isothiocyanato-toluene | HMDB | Benzyl isothio cyanate | HMDB | Benzyl mustard oil | HMDB | Benzyl-isothiocyanate | HMDB | Benzylisothiocyanate | HMDB | Isothiocyanato-methyl-benzene | HMDB | Isothiocyanic acid benzyl ester | HMDB | Isothiocyanotaomethylbenzene | HMDB | Phenylmethyl isothiocyanate | HMDB | Pmitc CPD | HMDB | Tromacaps | HMDB | Tromalyt | HMDB | Tromalyt active substance | HMDB | Tromocaps | HMDB | Urogran | HMDB | 3-Benzylisothiocyanic acid | HMDB |
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Chemical Formula | C8H7NS |
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Average Molecular Weight | 149.213 |
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Monoisotopic Molecular Weight | 149.029919919 |
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IUPAC Name | (isothiocyanatomethyl)benzene |
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Traditional Name | benzyl isothiocyanate |
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CAS Registry Number | 622-78-6 |
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SMILES | S=C=NCC1=CC=CC=C1 |
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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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Chemical Taxonomy |
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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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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 41 °C | Not Available | Boiling Point | 242.00 to 243.00 °C. @ 760.00 mm Hg | The Good Scents Company Information System | Water Solubility | 0.11 mg/mL at 25 °C | Not Available | LogP | 3.16 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Benzyl isothiocyanate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-29b203aa3cc9f04c2fda | 2017-07-27 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzyl isothiocyanate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Benzyl isothiocyanate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 10V, Positive-QTOF | splash10-0udi-0900000000-c83b146c4b125e3d9b83 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 20V, Positive-QTOF | splash10-0udi-0900000000-e7980a61941ab132ea80 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 40V, Positive-QTOF | splash10-0udi-5900000000-33afb787a500e9b4e0db | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 10V, Negative-QTOF | splash10-0002-0900000000-6755d456251a0541ed94 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 20V, Negative-QTOF | splash10-0002-0900000000-2fcb3ba0537189b628de | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 40V, Negative-QTOF | splash10-0udj-4900000000-52000359d56b4bbd3d79 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 10V, Positive-QTOF | splash10-0006-9300000000-36e2dbdd7dd78a8f2f10 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 20V, Positive-QTOF | splash10-0006-9000000000-9428f84221678a6add2d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 40V, Positive-QTOF | splash10-00kf-9100000000-3969a1ae3b90f0b70396 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 10V, Negative-QTOF | splash10-0002-0900000000-3562640e821f8add3ef4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 20V, Negative-QTOF | splash10-0002-3900000000-6055c25e29b6bc71605a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Benzyl isothiocyanate 40V, Negative-QTOF | splash10-0a4i-9200000000-b4350e1294364ff09ad0 | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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