ContaminantDB: Anethole trithione

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:51:36 UTC

Update Date

2016-11-09 01:15:56 UTC

Accession Number

CHEM019150

Identification

Common Name

Anethole trithione

Class

Small Molecule

Description

Anethole trithione (ATT) appears to have a broad range of unique functions, from increasing salivary secretion to help treat xerostomia [A27165, A32618, A32620, A32621], to demonstrating an ability to inhibit carcinogenesis by increasing the activity of electrophile detoxification enzymes [A32619], and even being used as an adjunctive therapy for cholecystitis, gallstone, indigestion, and acute/chronic hepatitis [L2388] and is marketed in certain countries like France, Germany, and China [A32614]. Unfortunately, many of the specific mechanisms of action to these activities have yet to be formally elucidated, which means that while studies are ongoing, ATT itself is not necessarily formally indicated for many of these aforementioned functions at this time and is only used in limited regions around the world.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Athenentol	Kegg
Anethol dithiolthione	MeSH
Anetholetrithione	MeSH
Anetholtrithion	MeSH
Anetholtrithione	MeSH
Anisyldithiolthionine	MeSH
Dithiolthione, anethol	MeSH
Felviten	MeSH
Heporal	MeSH
Mucinol	MeSH
SL 25	MeSH
SL-25	MeSH
Sialor	MeSH
Sonicur	MeSH
Sulfarlem	MeSH
Sulfralem	MeSH
Tiotrifar	MeSH
Trithio	MeSH
Trithioanethol	MeSH
Trithione, anethole	MeSH
Trithioparamethoxyphenylpropene	MeSH
Anethole trithione	MeSH
Solvay brand OF anethole trithione	MeSH
Kali brand OF anethole trithione	MeSH
Sanofi winthrop brand OF anethole trithione	MeSH

Chemical Formula

C₁₀H₈OS₃

Average Molecular Mass

240.350 g/mol

Monoisotopic Mass

239.974 g/mol

CAS Registry Number

532-11-6

IUPAC Name

5-(4-methoxyphenyl)-3H-1,2-dithiole-3-thione

Traditional Name

halpen

SMILES

COC1=CC=C(C=C1)C1=CC(=S)SS1

InChI Identifier

InChI=1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3

InChI Key

KYLIZBIRMBGUOP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
1,2-dithiole-3-thione
Heteroaromatic compound
1,2-dithiole
Dithiole
Ether
Organoheterocyclic compound
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.0088 g/L	ALOGPS
logP	3.58	ALOGPS
logP	3.29	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.15 m³·mol⁻¹	ChemAxon
Polarizability	24.78 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	splash10-005i-4960000000-75d471556dd415c37ed2	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	splash10-0006-0090000000-f2114664a80618a2a967	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-3907e691e8f5693e0590	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ta-1920000000-031a66a3f50a9676bd0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0190000000-86c28717cbd7f8584c6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0930000000-b35131943f62eee80238	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6s-0900000000-4be4499290b481aa5d75	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-f7281200c9106e800732	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-f7281200c9106e800732	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0btc-1960000000-3ce92e7c59b473b2e941	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-edd7165ff06ac0f00d88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0090000000-25f3df2ec19f1d4cec71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-5910000000-7ce7c4c8eb617dbd55d7	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

DB13853

HMDB ID

HMDB0248420

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

Anethole trithione

Chemspider ID

2109

ChEBI ID

Not Available

PubChem Compound ID

2194

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

Anethole trithione (CHEM019150)

Structure for CHEM019150: Anethole trithione