(z)-2,3-diethylbut-2-enedioic acid (CED0211133)

Record Information
Version1.0
Creation Date2026-08-24 13:56:27 UTC
Update Date2026-08-24 13:56:27 UTC
Accession NumberCHEM250255
Identification
Common Name(z)-2,3-diethylbut-2-enedioic acid
ClassSmall Molecule
Description
(z)-2,3-diethylbut-2-enedioic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This compound has the chemical formula C8H12O4 and an average molecular weight of 172.18 g/mol. It is further classified under the superclass of lipids and lipid-like molecules.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H12O4
Average Molecular Mass172.180 g/mol
Monoisotopic Mass172.074 g/mol
CAS Registry Number13406-97-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)/b6-5-
InChI KeyHAHASQAKYSVXBE-WAYWQWQTSA-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
2356.0Log mg/kg[1300:4200]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
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)1462.94
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)2581.95
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)157.878
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)208.636
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)188.629
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P39086HumansPredicted (SEA)8.32987
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)35.6549
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)798.499
Olfactory receptor 51E2 structureClick to view 3D structureOlfactory receptor 51E2Q9H255HumansPredicted (SEA)1.47914
Click to view 3D structureGlutamate receptor 4P48058HumansPredicted (SEA)8.56341
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)129.852
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)972.181
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)31.9182
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)506.098
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)76.2922
Beta-lactamase VIM-1 structureClick to view 3D structureBeta-lactamase VIM-1Q9XAY4Pseudomonas aeruginosaPredicted (SEA)2.33548
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)170.723
Click to view 3D structureFree fatty acid receptor 3B2GV46Rattus norvegicusPredicted (SEA)0.622794
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)7.62922
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P48029HumansPredicted (SEA)2.10193
Lysine-specific demethylase 5C structureClick to view 3D structureLysine-specific demethylase 5CP41229HumansPredicted (SEA)373.598
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)10.5875
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)7.78492
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)5.13805
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)2817.75
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available