Bovine Metabolome Database: Showing metabocard for Allyl isothiocyanate (BMDB0005843)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:19:06 UTC

Update Date

2020-04-22 15:16:30 UTC

BMDB ID

BMDB0005843

Secondary Accession Numbers

BMDB05843

Metabolite Identification

Common Name

Allyl isothiocyanate

Description

Allyl isothiocyanate, also known as mustard oil or AIT, belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S. Based on a literature review a significant number of articles have been published on Allyl isothiocyanate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Propenyl isothiocyanate	ChEBI
3-Isothiocyanato-1-propene	ChEBI
AIT	ChEBI
AITC	ChEBI
Allyl isosulfocyanate	ChEBI
Allyl mustard oil	ChEBI
Allylsenfoel	ChEBI
Isothiocyanate d'allyle	ChEBI
Isothiocyanic acid allyl ester	ChEBI
Mustard oil	ChEBI
Oil OF mustard	ChEBI
Oleum sinapis	ChEBI
Senf oel	ChEBI
Volatile mustard oil	ChEBI
Volatile oil OF mustard	ChEBI
2-Propenyl isothiocyanic acid	Generator
Allyl isosulfocyanic acid	Generator
Allyl isosulphocyanate	Generator
Allyl isosulphocyanic acid	Generator
Isothiocyanic acid d'allyle	Generator
Isothiocyanate allyl ester	Generator
Allyl isothiocyanic acid	Generator
3-iso-Thiocyanatoprop-1-ene	HMDB
3-Isothiocyanatoprop-1-ene	HMDB
Allyl isothiocyanate (natural)	HMDB
Allyl isothiocyanate non-perfume grade	HMDB
Allyl sevenolum	HMDB
Allylsenevol	HMDB, MeSH
Allylsevenolum	HMDB
Allyspol	HMDB
Artificial mustard oil	HMDB
Carbospol	HMDB
Caswell no. 027	HMDB
FEMA no. 2034	HMDB
Isothiocyansaeureallylester	HMDB
Oleum sinapis volatile	HMDB
Redskin	HMDB
Senfoel	HMDB
Synthetic mustard oil	HMDB

Chemical Formula

C₄H₅NS

Average Molecular Weight

99.154

Monoisotopic Molecular Weight

99.014269855

IUPAC Name

3-isothiocyanatoprop-1-ene

Traditional Name

allyl isothiocyanate

CAS Registry Number

57-06-7

SMILES

C=CCN=C=S

InChI Identifier

InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2

InChI Key

ZOJBYZNEUISWFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as isothiocyanates. These are organic compounds containing the isothiocyanate group, an isocyanate analogue with the general formula RN=C=S.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Isothiocyanates

Sub Class

Not Available

Direct Parent

Isothiocyanates

Alternative Parents

Substituents

Isothiocyanate
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

isothiocyanate (CHEBI:73224 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-80 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2 mg/mL at 20 °C	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.9	ALOGPS
logP	1.8	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	30.49 m³·mol⁻¹	ChemAxon
Polarizability	10.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000e-9000000000-74e6764518eaef9083ea	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000e-9000000000-74e6764518eaef9083ea	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-e5da626a3f0a9112da7f	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0005-9000000000-52a42150ed565c57dd63	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00kf-9000000000-f39db8b3315f05512c4e	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-000l-9000000000-fd8f23ba9a99d3b95b60	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-000e-9000000000-c10457306477602160fd	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3900000000-6f00e6c8cbe246d39e05	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9300000000-dc72ed6e7c7c177d9abf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ccb9e34efa3fbf3caebb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-a31fab83b72890b37d9e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052b-9000000000-ac309b871ff92649f3d1	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-6a8f7896b2956a540af4	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-6900000000-c391badfd4188e78a822	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9100000000-87228e1d22765d017b75	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-9000000000-605088af905285399996	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-9aace16230ba7be259d5	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-286b63d3516de7d14a12	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-286b63d3516de7d14a12	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-000e-9000000000-69a4920e3d464262cd5f	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0005843

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB012440

KNApSAcK ID

Not Available

Chemspider ID

21105854

KEGG Compound ID

C19317

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Allyl_isothiocyanate

METLIN ID

Not Available

PubChem Compound

5971

PDB ID

Not Available

ChEBI ID

73224

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Allyl isothiocyanate (BMDB0005843)

Structure for BMDB0005843 (Allyl isothiocyanate)