precursor metabolite

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
Similar Structures

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

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 PhytochemicalFamilyClassSub-class
GlucotropaeolinN-containing compoundsGlucosinolatesNot AvailableShow 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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-c83b146c4b125e3d9b832015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-e7980a61941ab132ea802015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-5900000000-33afb787a500e9b4e0db2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-6755d456251a0541ed942015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-2fcb3ba0537189b628de2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udj-4900000000-52000359d56b4bbd3d792015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9300000000-36e2dbdd7dd78a8f2f102021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-9428f84221678a6add2d2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9100000000-3969a1ae3b90f0b703962021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-3562640e821f8add3ef42021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-3900000000-6055c25e29b6bc71605a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-b4350e1294364ff09ad02021-09-24View Spectrum

Food Sources

NameGroup
Garden cressVegetables, Leaf vegetables PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GlucotropaeolinGarden cressVegetables, Leaf vegetables PublicationsShow
GlucotropaeolinHorseradishHerbs and Spices PublicationsShow
GlucotropaeolinRadishVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucotropaeolin Benzyl isothiocyanatehumanurineNot AvailableNot AvailableNot AvailableNot AvailableC8H7NS149.029920403 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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