1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, trisodium salt (CED0185808)

Record Information

Version

1.0

Creation Date

2016-05-19 03:26:02 UTC

Update Date

2026-04-05 17:05:22 UTC

SynCED ID

CED0185808

Secondary Accession Numbers

CHEM010657

Identification

Common Name

1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, trisodium salt

Class

Small Molecule

Description

1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, trisodium salt is an organoheterocyclic compound with the formula C3N3Na3S3 and an average molecular weight of 243.20 g/mol. 1,3,5-Triazine-2,4,6(1H,3H,5H)-trithione, trisodium salt belongs to the 1,3,5-triazines, a subclass of triazines within the organic compounds. This substance has been identified in drinking water and water supply sources. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Trisodium (4,6-disulphanidyl-1,3,5-triazin-2-yl)sulphanide	Generator

Chemical Formula

C₃N₃Na₃S₃

Average Molecular Mass

243.200 g/mol

Monoisotopic Mass

242.895 g/mol

CAS Registry Number

17766-26-6

IUPAC Name

trisodium (4,6-disulfanidyl-1,3,5-triazin-2-yl)sulfanide

Traditional Name

trisodium (4,6-disulfanidyl-1,3,5-triazin-2-yl)sulfanide

SMILES

[Na+].[Na+].[Na+].[S-]C1=NC([S-])=NC([S-])=N1

InChI Identifier

InChI=1S/C3H3N3S3.3Na/c7-1-4-2(8)6-3(9)5-1;;;/h(H3,4,5,6,7,8,9);;;/q;3*+1/p-3

InChI Key

NYVOYAFUSJONHU-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-Triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

1,3,5-triazines

Alternative Parents

Substituents

1,3,5-triazine
Heteroaromatic compound
Azacycle
Organic alkali metal salt
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organic zwitterion
Organosulfur compound
Organonitrogen compound
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

Applications

Not Available

Biological Roles

chelator (PMC11548154 )?

Chemical Roles

Not Available

Organoleptic Effects

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	12.6 g/L	ALOGPS
logP	1	ALOGPS
logP	2.17	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	7.97	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.67 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	37.88 m³·mol⁻¹	ChemAxon
Polarizability	15.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-73151a76ee8e3f4ab51a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-73151a76ee8e3f4ab51a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0090000000-73151a76ee8e3f4ab51a	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.115 Applicability Domain 0.148 Low confidence Statistical Significance 0.9992 Supporting Reference Compounds 215 E-value 7778.38
Click to view 3D structure	Multidrug and toxin extrusion protein 1	Q8K0H1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.114 Applicability Domain 0.114 Low confidence Statistical Significance 0.2146 Supporting Reference Compounds 1 E-value 1670.96
Click to view 3D structure	C-C chemokine receptor type 1	P32246	Humans	Predicted (SEA)	Prediction Confidence Score 0.113 Applicability Domain 0.143 Low confidence Statistical Significance 0.9912 Supporting Reference Compounds 54 E-value 7716.8
Click to view 3D structure	Metallo-beta-lactamase IMP-1	P52699	Serratia marcescens	Predicted (SEA)	Prediction Confidence Score 0.109 Applicability Domain 0.13 Low confidence Statistical Significance 0.5367 Supporting Reference Compounds 2 E-value 4177.93
Click to view 3D structure	C-C chemokine receptor type 8	P51685	Humans	Predicted (SEA)	Prediction Confidence Score 0.109 Applicability Domain 0.136 Low confidence Statistical Significance 0.9696 Supporting Reference Compounds 17 E-value 7547.95
Click to view 3D structure	Dihydropyrimidine dehydrogenase [NADP(+)]	Q12882	Humans	Predicted (SEA)	Prediction Confidence Score 0.107 Applicability Domain 0.107 Low confidence Statistical Significance 0.1027 Supporting Reference Compounds 1 E-value 799.667
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.106 Applicability Domain 0.143 Low confidence Statistical Significance 0.9976 Supporting Reference Compounds 205 E-value 7766.08
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.106 Applicability Domain 0.136 Low confidence Statistical Significance 0.9909 Supporting Reference Compounds 104 E-value 7714.31
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.106 Applicability Domain 0.148 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 386 E-value 7781.65
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.104 Applicability Domain 0.148 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 541 E-value 7781.65
Click to view 3D structure	Gastrotropin	P51161	Humans	Predicted (SEA)	Prediction Confidence Score 0.103 Applicability Domain 0.103 Low confidence Statistical Significance 0.1937 Supporting Reference Compounds 1 E-value 1508.25
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.103 Applicability Domain 0.148 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 1103 E-value 7783.21
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.103 Applicability Domain 0.125 Low confidence Statistical Significance 0.996 Supporting Reference Compounds 114 E-value 7753.47
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.103 Applicability Domain 0.129 Low confidence Statistical Significance 0.9993 Supporting Reference Compounds 193 E-value 7779.16
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.101 Applicability Domain 0.129 Low confidence Statistical Significance 0.9987 Supporting Reference Compounds 172 E-value 7775.11
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.101 Applicability Domain 0.129 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 332 E-value 7782.51
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	Prediction Confidence Score 0.101 Applicability Domain 0.12 Low confidence Statistical Significance 0.9962 Supporting Reference Compounds 104 E-value 7755.03
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.148 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 487 E-value 7783.37
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.111 Low confidence Statistical Significance 0.9994 Supporting Reference Compounds 234 E-value 7780.56
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.103 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 906 E-value 7782.28
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.129 Low confidence Statistical Significance 0.9995 Supporting Reference Compounds 242 E-value 7781.26
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.099 Applicability Domain 0.148 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 861 E-value 7783.6
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	Prediction Confidence Score 0.099 Applicability Domain 0.103 Low confidence Statistical Significance 0.9995 Supporting Reference Compounds 303 E-value 7781.34
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	Prediction Confidence Score 0.099 Applicability Domain 0.108 Low confidence Statistical Significance 0.9985 Supporting Reference Compounds 109 E-value 7773.32
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.098 Applicability Domain 0.12 Low confidence Statistical Significance 0.9986 Supporting Reference Compounds 112 E-value 7774.18