(((Diethylamino)thioxomethyl)thio)acetic acid (CED0061699)

Record Information
Version1.0
Creation Date2026-04-04 04:40:21 UTC
Update Date2026-08-23 20:29:01 UTC
Accession NumberCHEM071504
Identification
Common Name(((Diethylamino)thioxomethyl)thio)acetic acid
ClassSmall Molecule
Description
(((Diethylamino)thioxomethyl)thio)acetic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This compound has the formula C7H13N1O2S2 and an average molecular weight of 207.31 g/mol. It is further classified under the superclass of lipids and lipid-like molecules.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC7H13N1O2S2
Average Molecular Mass207.310 g/mol
Monoisotopic Mass207.039 g/mol
CAS Registry Number5439-93-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCN(CC)C(=S)SCC(O)=O
InChI IdentifierInChI=1S/C7H13NO2S2/c1-3-8(4-2)7(11)12-5-6(9)10/h3-5H2,1-2H3,(H,9,10)
InChI KeyJLMPJCQRACBHOF-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
845.0Log mg/kg[480:1500]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureCarbamate kinaseO97438Giardia intestinalisPredicted (SEA)0.155698
Gasdermin-D structureClick to view 3D structureGasdermin-DP57764HumansPredicted (SEA)0.233548
Click to view 3D structureGasdermin-DQ9D8T2Mus musculusPredicted (SEA)0.233548
Fructose-1,6-bisphosphatase 1 structureClick to view 3D structureFructose-1,6-bisphosphatase 1P09467HumansPredicted (SEA)44.7633
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)35.11
Aldehyde dehydrogenase 1A1 structureClick to view 3D structureAldehyde dehydrogenase 1A1P00352HumansPredicted (SEA)15.1806
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)673.941
Histone-lysine N-methyltransferase EHMT2 structureClick to view 3D structureHistone-lysine N-methyltransferase EHMT2Q96KQ7HumansPredicted (SEA)133.434
Lysine-specific demethylase 5A structureClick to view 3D structureLysine-specific demethylase 5AP29375HumansPredicted (SEA)99.2578
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)545.022
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)2096.25
Click to view 3D structureProtein-S-isoprenylcysteine O-methyltransferaseP32584Saccharomyces cerevisiae S288cPredicted (SEA)2.95827
Metallo-beta-lactamase type 2 structureClick to view 3D structureMetallo-beta-lactamase type 2C7C422Klebsiella pneumoniaePredicted (SEA)31.996
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)2339.76
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)1044.04
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)760.509
Click to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)2.02408
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)131.02
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)3397.65
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P48029HumansPredicted (SEA)1.55698
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)4092.53
5-hydroxytryptamine receptor 6 structureClick to view 3D structure5-hydroxytryptamine receptor 6P50406HumansPredicted (SEA)2701.29
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)972.103
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)3079.79
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)2872.87
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available