Lithium 1,3-dithian-2-ide (CED0182880)

Record Information

Version

1.0

Creation Date

2026-03-31 19:07:11 UTC

Update Date

2026-05-20 19:25:49 UTC

SynCED ID

CED0182880

Secondary Accession Numbers

CHEM057312

Identification

Common Name

Lithium 1,3-dithian-2-ide

Class

Small Molecule

Description

Lithium 1,3-dithian-2-ide belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the formula C8H9N1O5 and an average molecular weight of 126.16 g/mol. It is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (Antibiotics). Recorded exposure routes for this substance include inhalation and oral administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₉N₁O₅

Average Molecular Mass

126.160 g/mol

Monoisotopic Mass

199.048 g/mol

CAS Registry Number

36049-90-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[Li+].C1CS[CH-]SC1

InChI Identifier

InChI=1S/C8H9NO5.Li.H/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4;;/h1,6-7,10H,2-3H2,(H,12,13);;/b4-1-;;/t6-,7-;;/m1../s1

InChI Key

TZEKKJSZIPSHNY-ZOBQOELFSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
794.0 Log mg/kg [450:1400]	Rat	LD50	oral	predicted	Not Available	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
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	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	Glutathione reductase	P70619	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.172 Low confidence Statistical Significance 5.60e-04 Supporting Reference Compounds 1 E-value 4.35956
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.081 Applicability Domain 0.083 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 406 E-value 7784.46
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.079 Applicability Domain 0.081 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 234 E-value 7783.68
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.079 Applicability Domain 0.081 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 201 E-value 7784.22
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.078 Applicability Domain 0.081 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 95 E-value 7782.66
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.078 Applicability Domain 0.078 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 528 E-value 7784.3
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.077 Applicability Domain 0.089 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 562 E-value 7784.53
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	Prediction Confidence Score 0.077 Applicability Domain 0.093 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 1274 E-value 7784.53
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.077 Applicability Domain 0.081 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 112 E-value 7783.37
Click to view 3D structure	Lycopene beta-cyclase	P21687	Pantoea ananas	Predicted (SEA)	Prediction Confidence Score 0.077 Applicability Domain 0.077 Low confidence Statistical Significance 0.8661 Supporting Reference Compounds 1 E-value 6742.21
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	Prediction Confidence Score 0.077 Applicability Domain 0.082 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 200 E-value 7784.22
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.076 Applicability Domain 0.078 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 380 E-value 7784.22
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.076 Applicability Domain 0.081 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 206 E-value 7784.14
Click to view 3D structure	Chromodomain-helicase-DNA-binding protein 1-like	Q86WJ1	Humans	Predicted (SEA)	Prediction Confidence Score 0.075 Applicability Domain 0.075 Low confidence Statistical Significance 0.7802 Supporting Reference Compounds 1 E-value 6073.8
Click to view 3D structure	Anoctamin-2	Q8CFW1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.075 Applicability Domain 0.075 Low confidence Statistical Significance 0.7165 Supporting Reference Compounds 1 E-value 5578.05
Click to view 3D structure	G-protein coupled receptor 55	Q9Y2T6	Humans	Predicted (SEA)	Prediction Confidence Score 0.075 Applicability Domain 0.082 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 125 E-value 7783.75
Click to view 3D structure	N-arachidonyl glycine receptor	Q14330	Humans	Predicted (SEA)	Prediction Confidence Score 0.075 Applicability Domain 0.082 Low confidence Statistical Significance 0.9985 Supporting Reference Compounds 30 E-value 7773.63
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.075 Applicability Domain 0.081 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 175 E-value 7784.14
Click to view 3D structure	Butyrylcholinesterase	Q9N1N9	Equus caballus	Predicted (SEA)	Prediction Confidence Score 0.075 Applicability Domain 0.081 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 44 E-value 7781.81
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.074 Applicability Domain 0.081 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 297 E-value 7784.14
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.074 Applicability Domain 0.078 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 206 E-value 7784.3
Click to view 3D structure	D(3) dopamine receptor	P19020	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.074 Applicability Domain 0.078 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 145 E-value 7783.68
Click to view 3D structure	Anoctamin-2	Q9NQ90	Humans	Predicted (SEA)	Prediction Confidence Score 0.073 Applicability Domain 0.074 Low confidence Statistical Significance 0.9239 Supporting Reference Compounds 2 E-value 7192.18
Click to view 3D structure	Butyrylcholinesterase	Q9JKC1	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.073 Applicability Domain 0.081 Low confidence Statistical Significance 0.9991 Supporting Reference Compounds 32 E-value 7778.31
Click to view 3D structure	Acetylcholinesterase	P23795	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.073 Applicability Domain 0.081 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 50 E-value 7782.59