ContaminantDB: BENZYL DISULFIDE

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:55:21 UTC

Update Date

2016-11-09 01:09:25 UTC

Accession Number

CHEM004827

Identification

Common Name

BENZYL DISULFIDE

Class

Small Molecule

Description

An organic disulfide that results from the formal oxidative dimerisation of benzyl thiol.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1,1'-[Dithiobis(methylene)]dibenzene	ChEBI
1,4-Diphenyl-2,3-dithiabutane	ChEBI
1,4-Diphenyl-2,3-dithiobutane	ChEBI
alpha-(Benzyldithio)toluene	ChEBI
BDS	ChEBI
Benzyl bisulfide	ChEBI
Benzyl disulfide	ChEBI
Bis(phenylmethyl) disulfide	ChEBI
Di(phenylmethyl) disulfide	ChEBI
Dibenzyl disulphide	ChEBI
a-(Benzyldithio)toluene	Generator
Α-(benzyldithio)toluene	Generator
Benzyl bisulphide	Generator
Benzyl disulphide	Generator
Bis(phenylmethyl) disulphide	Generator
Di(phenylmethyl) disulphide	Generator
4,4'-Biphenyldiglyoxal disodium bisulfite	HMDB
Aliphatic disulfide analog	HMDB
Benzyl disulfide (8ci)	HMDB
Benzyl disulfide, 8ci	HMDB
Benzyldisulfanyl-methyl-benzene	HMDB
Benzyldisulfide	HMDB
Bis(phenylmethyl) disulfide, 9ci	HMDB
Di(phenylmethyl)disulfide	HMDB
Dibenzyldisulfid	HMDB
Diphenylmethyl disulfide	HMDB
Disulfide, bis(phenylmethyl)	HMDB
Disulfide, dibenzyl	HMDB
FEMA 3617	HMDB
Ghl.PD_Mitscher_leg0.312	HMDB
[(Benzyldisulfanyl)methyl]benzene	HMDB

Chemical Formula

C₁₄H₁₄S₂

Average Molecular Mass

246.391 g/mol

Monoisotopic Mass

246.054 g/mol

CAS Registry Number

150-60-7

IUPAC Name

[(benzyldisulfanyl)methyl]benzene

Traditional Name

disulfide, bis(phenylmethyl)

SMILES

C(SSCC1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2

InChI Key

GVPWHKZIJBODOX-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
Dialkyldisulfide
Organic disulfide
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic disulfide (CHEBI:72752 )
organic aromatic compound (CHEBI:72752 )

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	0.00091 g/L	ALOGPS
logP	4.6	ALOGPS
logP	4.75	ChemAxon
logS	-5.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.32 m³·mol⁻¹	ChemAxon
Polarizability	28.05 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0006-9200000000-00a30e0584d6428ee822	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	splash10-0002-3390000000-f59d81458fc1ef0de4c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006y-5930000000-0067ec6f662c5b00a72e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-61961c7a535d813c6dc4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0f6t-2690000000-192bf723798a6881d302	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2910000000-e3c258f535defe38ea38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9300000000-abe1d028e0370838cc8a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f6y-9480000000-0d3421ad854191b2e34d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-3cef6ed75f8af7ddd6f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-f2e75ce71dd430e783da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006t-0890000000-f6c09745a3e8c4417a6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-3900000000-134229601ac330cd579c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-9400000000-0be44f84954c0508aa21	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

HMDB0032077

FooDB ID

FDB008792

Phenol Explorer ID

Not Available

KNApSAcK ID

C00037046

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

8662

ChEBI ID

72752

PubChem Compound ID

9012

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22882828

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

BENZYL DISULFIDE (CHEM004827)

Structure for CHEM004827: BENZYL DISULFIDE