ContaminantDB: 3,3,4,4,5,5-Hexafluoro-1-(3,3,4,4,5,5-hexafluorohexyldisulfanyl)hexane

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:06:01 UTC

Update Date

2016-11-09 01:14:00 UTC

Accession Number

CHEM009491

Identification

Common Name

3,3,4,4,5,5-Hexafluoro-1-(3,3,4,4,5,5-hexafluorohexyldisulfanyl)hexane

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Disulfides, bis(g-omega-perfluoro-C6-20-alkyl)	Generator
Disulfides, bis(γ-omega-perfluoro-C6-20-alkyl)	Generator
Disulphides, bis(g-omega-perfluoro-C6-20-alkyl)	Generator
Disulphides, bis(gamma-omega-perfluoro-C6-20-alkyl)	Generator
Disulphides, bis(γ-omega-perfluoro-C6-20-alkyl)	Generator

Chemical Formula

C₁₂H₁₄F₁₂S₂

Average Molecular Mass

450.340 g/mol

Monoisotopic Mass

450.035 g/mol

CAS Registry Number

118400-71-8

IUPAC Name

3,3,4,4,5,5-hexafluoro-1-[(3,3,4,4,5,5-hexafluorohexyl)disulfanyl]hexane

Traditional Name

3,3,4,4,5,5-hexafluoro-1-[(3,3,4,4,5,5-hexafluorohexyl)disulfanyl]hexane

SMILES

CC(F)(F)C(F)(F)C(F)(F)CCSSCCC(F)(F)C(F)(F)C(C)(F)F

InChI Identifier

InChI=1S/C12H14F12S2/c1-7(13,14)11(21,22)9(17,18)3-5-25-26-6-4-10(19,20)12(23,24)8(2,15)16/h3-6H2,1-2H3

InChI Key

CIZUOSOWGOENRE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Organic disulfides

Sub Class

Dialkyldisulfides

Direct Parent

Dialkyldisulfides

Alternative Parents

Substituents

Dialkyldisulfide
Sulfenyl compound
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	0.035 g/L	ALOGPS
logP	3.44	ALOGPS
logP	6.07	ChemAxon
logS	-4.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	73.83 m³·mol⁻¹	ChemAxon
Polarizability	31.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0120900000-4f5596808f48be771ae4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054o-0790300000-8510aeea83dfd0a058bd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9430000000-5d4ca4876ef4412686c4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0550900000-ebdc5a6bdcebd38c1482	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00b9-0290100000-549806e11da8c4acbadf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-016u-0940000000-4073ce7899b1852e352d	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

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3086586

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

3,3,4,4,5,5-Hexafluoro-1-(3,3,4,4,5,5-hexafluorohexyldisulfanyl)hexane (CHEM009491)

Structure for CHEM009491: 3,3,4,4,5,5-Hexafluoro-1-(3,3,4,4,5,5-hexafluorohexyldisulfanyl)hexane