NAV

Benzyl isothiocyanate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Benzyl isothiocyanate
DrugBank Accession Number
DB16860
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 149.21
Monoisotopic: 149.029920403
Chemical Formula
C8H7NS
Synonyms
  • Benzyl mustard oil
External IDs
  • FEMA NO. 4428
  • NSC-118976
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
871J6YOR8Q
CAS number
622-78-6
InChI Key
MDKCFLQDBWCQCV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
IUPAC Name
(isothiocyanatomethyl)benzene
SMILES
S=C=NCC1=CC=CC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0033969
KEGG Compound
C03098
ChemSpider
2256
BindingDB
50240520
ChEBI
17484
ChEMBL
CHEMBL55285
ZINC
ZINC000001529592
Wikipedia
Benzyl_isothiocyanate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0566 mg/mLALOGPS
logP3.22ALOGPS
logP2.79Chemaxon
logS-3.4ALOGPS
pKa (Strongest Basic)0.34Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area12.36 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity45.94 m3·mol-1Chemaxon
Polarizability16.16 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-09786d06f10f30f2469c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-7eeffa68af5d84afbe24
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-05d0fb48d3973834a1f1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-f15623c5f1295e974d53
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-9100000000-4d7a800bd4beaabd4b25
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9100000000-eaf07ed8dc19429563a6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-131.8287299
predicted
DarkChem Lite v0.1.0
[M-H]-131.8073299
predicted
DarkChem Lite v0.1.0
[M-H]-131.6884299
predicted
DarkChem Lite v0.1.0
[M-H]-123.50145
predicted
DeepCCS 1.0 (2019)
[M+H]+131.0760299
predicted
DarkChem Lite v0.1.0
[M+H]+131.3414299
predicted
DarkChem Lite v0.1.0
[M+H]+131.1146299
predicted
DarkChem Lite v0.1.0
[M+H]+126.588776
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.2564299
predicted
DarkChem Lite v0.1.0
[M+Na]+132.2310299
predicted
DarkChem Lite v0.1.0
[M+Na]+132.3716299
predicted
DarkChem Lite v0.1.0
[M+Na]+135.47382
predicted
DeepCCS 1.0 (2019)

Drug created at July 26, 2022 14:51 / Updated at December 01, 2022 11:31