ContaminantDB: Hexathiepane

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

Record Information

Version

1.0

Creation Date

2016-05-26 01:22:53 UTC

Update Date

2016-11-09 01:18:56 UTC

Accession Number

CHEM029741

Identification

Common Name

Hexathiepane

Class

Small Molecule

Description

Hexathiepane is found in mushrooms. Hexathiepane is a minor constituent of Lentinus edodes (shiitake

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,3,4,5,6-Hexathiacycloheptane	HMDB

Chemical Formula

CH₂S₆

Average Molecular Mass

206.417 g/mol

Monoisotopic Mass

205.848 g/mol

CAS Registry Number

17233-71-5

IUPAC Name

1,2,3,4,5,6-hexathiepane

Traditional Name

1,2,3,4,5,6-hexathiepane

SMILES

C1SSSSSS1

InChI Identifier

InChI=1S/CH2S6/c1-2-4-6-7-5-3-1/h1H2

InChI Key

JMYWPEQXUQGQNF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organoheterocyclic compounds. Organoheterocyclic compounds are compounds containing a ring with least one carbon atom and one non-carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organoheterocyclic compounds

Alternative Parents

Hydrocarbon derivatives

Substituents

Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.58 g/L	ALOGPS
logP	0.86	ALOGPS
logP	3.18	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	1.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.2 m³·mol⁻¹	ChemAxon
Polarizability	17.29 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	splash10-0a4i-9650000000-04acb75b7ecb43d7ac0d	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	splash10-0a4i-0090000000-eba8693c0ecd2f1ba557	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0090000000-866055a61f5b23473d7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9310000000-40bfaed6608d975f28d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0290000000-30b9044e8a906a3a58e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0490000000-a677a85c5a5914d53924	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-1950000000-cb8d83ec160d429c9cb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0390000000-2a61d3147186e71af076	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h00-9650000000-34135698a607aac53eaf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fb9-3950000000-d327cdc7fb8d760b3a17	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0090000000-ca41860686efb4f934ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1090000000-ac2aedd86de1341904f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08fr-9230000000-8e4a296b755f82bd689e	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

HMDB0035871

FooDB ID

FDB014652

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

78487

ChEBI ID

Not Available

PubChem Compound ID

87012

Kegg Compound ID

Not Available

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.

Hexathiepane (CHEM029741)

Structure for CHEM029741: Hexathiepane