Benzyl isothiocyanate
precursor
Showing entry for Benzyl isothiocyanate
Identification
- PhytoHub ID
- PHUB000823
- Name
- Benzyl isothiocyanate
- Systematic Name
- Not Available
- Synonyms
- BITC
- CAS Number
- Not Available
- Average Mass
- 149.21
- Monoisotopic Mass
- 149.029920403
- Chemical Formula
- C8H7NS
- IUPAC Name
- (isothiocyanatomethyl)benzene
- InChI Key
- MDKCFLQDBWCQCV-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
- SMILES
S=C=NCC1=CC=CC=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 5.66e-02 g/l
- LogS (ALOGPS)
- -3.42
- LogP (ALOGPS)
- 3.22
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 12.36
- Refractivity
- 45.9417
- Polarizability
- 16.159081519665918
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 0.33684331500455744
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
- PubChem
- 2346
- ChEBI
- 17484
- Chemistry Dashboard
- DTXSID0020155
- PeakForestCompound
- 000623
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Isothiocyanates
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- Not Available
- Metabolite Class
- Not Available
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
Food Phytochemical | Family | Class | Sub-class | |
---|---|---|---|---|
Glucotropaeolin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Benzene and substituted derivatives
- Super-class
- Benzenoids
- Sub-class
- Not Available
- Direct Parent Name
- Benzene and substituted derivatives
- Alternative Parent Names
- ["Hydrocarbon derivatives", "Isothiocyanates", "Organonitrogen compounds", "Organopnictogen compounds", "Propargyl-type 1,3-dipolar organic compounds"]
- External Descriptor Annotations
- ["a small molecule", "isothiocyanate"]
- Substituent Names
- ["Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Isothiocyanate", "Monocyclic benzene moiety", "Organic 1,3-dipolar compound", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Organosulfur compound", "Propargyl-type 1,3-dipolar organic compound"]
Spectra from Phytohub
Spectrum Type | Instrument Type | Technology | Ion Mode | Collision Energy | View | |
---|---|---|---|---|---|---|
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Positive | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
Predicted GC-MS | GC-MS | Predicted by CFMID-EI, energy0 | Ei | Not Available | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Negative | 35V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Positive | 35V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Positive | 45V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Positive | 65V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Negative | 45V | View Spectrum | |
LC-MS/MS | LC-ESI-QFT | Thermo Fisher Scientific Q-Exactive HF | Negative | 65V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID | Negative | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Positive | 40V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 10V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 20V | View Spectrum | |
Predicted LC-MS/MS | Not Available | Predicted by CFM-ID 4.0 | Negative | 40V | View Spectrum |
Food Sources
Name | Group | |||
---|---|---|---|---|
Garden cress | Vegetables, Leaf vegetables | Publications | Show |
Food Sources of its Food Phytochemical(s)
Food Phytochemical | Food Source | Food Source Group | |||
---|---|---|---|---|---|
Glucotropaeolin | Garden cress | Vegetables, Leaf vegetables | Publications | Show | |
Glucotropaeolin | Horseradish | Herbs and Spices | Publications | Show | |
Glucotropaeolin | Radish | Vegetables, Root vegetables | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Glucotropaeolin | Benzyl isothiocyanate | human | urine | Not Available | Not Available | Not Available | Not Available | C8H7NS | 149.029920403 | Detailed Intervention Studies |
Inter-Individual Variations in Metabolism
Food Phytochemical | Metabolite | Effect | Value |
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