[S(R*,R*)]-2,3-bis[(4-methylbenzoyl)oxy]succinic acid (CED0099447)

Record Information
Version1.0
Creation Date2026-04-05 05:22:44 UTC
Update Date2026-04-05 05:22:44 UTC
Accession NumberCHEM093488
Identification
Common Name[S(R*,R*)]-2,3-bis[(4-methylbenzoyl)oxy]succinic acid
ClassSmall Molecule
Description
[S(R*,R*)]-2,3-bis[(4-methylbenzoyl)oxy]succinic acid belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This organic acid and derivative has the formula C20H18O8 and an average molecular weight of 386.36 g/mol. It has been found in or released from one recorded source, which is household cleaning and consumer products, specifically non electric simulated smoking devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H18O8
Average Molecular Mass386.356 g/mol
Monoisotopic Mass386.100 g/mol
CAS Registry Number1039646-91-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC1=CC=C(C=C1)C(=O)O[C@@H]([C@H](OC(=O)C1=CC=C(C)C=C1)C(O)=O)C(O)=O
InChI IdentifierInChI=1/C20H18O8/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)
InChI KeyCMIBUZBMZCBCAT-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 ValuesNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)68.1181
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)321.206
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)267.023
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)258.537
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)152.74
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)230.823
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)118.409
Click to view 3D structureExcitatory amino acid transporter 4O35921Rattus norvegicusPredicted (SEA)2.88042
Click to view 3D structureShort transient receptor potential channel 4Q9QUQ5Mus musculusPredicted (SEA)80.8853
Click to view 3D structureGlucose-6-phosphate dehydrogenase-6-phosphogluconolactonaseQ9BHT9Plasmodium bergheiPredicted (SEA)31.0618
Click to view 3D structureHeat shock factor protein 1P38532Mus musculusPredicted (SEA)156.166
Estrogen receptor beta structureClick to view 3D structureEstrogen receptor betaQ92731HumansPredicted (SEA)191.198
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)179.287
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)292.09
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)291.623
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)2488.84
26S proteasome non-ATPase regulatory subunit 10 structureClick to view 3D structure26S proteasome non-ATPase regulatory subunit 10O75832HumansPredicted (SEA)8.40772
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)616.644
Sentrin-specific protease 7 structureClick to view 3D structureSentrin-specific protease 7Q9BQF6HumansPredicted (SEA)288.354
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)281.347
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)81.6638
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)1193.9
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)319.182
Coagulation factor XII structureClick to view 3D structureCoagulation factor XIIP00748HumansPredicted (SEA)331.326
Excitatory amino acid transporter 2 structureClick to view 3D structureExcitatory amino acid transporter 2P43004HumansPredicted (SEA)21.0193
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available