ContaminantDB: BENZYL ISOTHIOCYANATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:24 UTC

Update Date

2016-11-09 01:09:25 UTC

Accession Number

CHEM004833

Identification

Common Name

BENZYL ISOTHIOCYANATE

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
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

Chemical Formula

C₈H₇NS

Average Molecular Mass

149.213 g/mol

Monoisotopic Mass

149.030 g/mol

CAS Registry Number

622-78-6

IUPAC Name

(isothiocyanatomethyl)benzene

Traditional Name

benzyl isothiocyanate

SMILES

S=C=NCC1=CC=CC=C1

InChI Identifier

InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

InChI Key

MDKCFLQDBWCQCV-UHFFFAOYSA-N

Chemical Taxonomy

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

isothiocyanate (CHEBI:17484 )
a small molecule (BENZYL-ISOTHIOCYANATE )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.057 g/L	ALOGPS
logP	3.22	ALOGPS
logP	2.79	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-4.2	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	45.94 m³·mol⁻¹	ChemAxon
Polarizability	16.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-29b203aa3cc9f04c2fda	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-c83b146c4b125e3d9b83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-e7980a61941ab132ea80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-5900000000-33afb787a500e9b4e0db	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-6755d456251a0541ed94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-2fcb3ba0537189b628de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udj-4900000000-52000359d56b4bbd3d79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9300000000-36e2dbdd7dd78a8f2f10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-9428f84221678a6add2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-9100000000-3969a1ae3b90f0b70396	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-3562640e821f8add3ef4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-3900000000-6055c25e29b6bc71605a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9200000000-b4350e1294364ff09ad0	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0033969

FooDB ID

FDB004133

Phenol Explorer ID

Not Available

KNApSAcK ID

C00007675

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Benzyl isothiocyanate

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

BENZYL ISOTHIOCYANATE (CHEM004833)

Structure for CHEM004833: BENZYL ISOTHIOCYANATE