1,2-Ethanediol, diformate (CED0039163)

Record Information
Version1.0
Creation Date2016-05-19 04:09:16 UTC
Update Date2026-08-22 18:14:58 UTC
Accession NumberCHEM013184
Identification
Common Name1,2-Ethanediol, diformate
ClassSmall Molecule
Description
1,2-Ethanediol, diformate is an organic compound with the formula C4H6O4 and an average molecular weight of 118.09 g/mol. 1,2-Ethanediol, diformate belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. The compound is found in or released from 19 recorded sources. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, cores yokes or armatures, and electric switches, among six other sources. In the category of household cleaning and consumer products, it is found in bleaching agents, cigar cigarettes, other smoking requisites, perfumes within detergents and soaps, and soap detergents. Additionally, it is present in drinking water and water supply, and within building and construction materials such as ceilings. In the context of food, food processing and cookware, it is linked to fermentation processes for beer. The recorded exposure route for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Ethylene glycol diformateMeSH
1,2-Ethanediol diformateMeSH
2-(Formyloxy)ethyl formic acidGenerator
Chemical FormulaC4H6O4
Average Molecular Mass118.088 g/mol
Monoisotopic Mass118.027 g/mol
CAS Registry Number629-15-2
IUPAC Name2-(formyloxy)ethyl formate
Traditional Name1,2-ethanediol, diformate
SMILESO=COCCOC=O
InChI IdentifierInChI=1S/C4H6O4/c5-3-7-1-2-8-4-6/h3-4H,1-2H2
InChI KeyIKCQWKJZLSDDSS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Dicarboxylic acid or derivatives
  • Carboxylic acid ester
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Properties
PropertyValueSource
Water Solubility73.4 g/LALOGPS
logP-0.26ALOGPS
logP-0.42ChemAxon
logS-0.21ALOGPS
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity23.88 m³·mol⁻¹ChemAxon
Polarizability10.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-8900000000-a9d68c98fbf18259681fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01ba-9400000000-78c86ca6fe7ee4ef316bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-1ea5212d1b05457c4373Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-6900000000-93e95229d786b7f2881dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-9700000000-e4aced7ce52f2f9ffcc1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-574f001227c68d51f293Not AvailableView Spectrum
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
1792.0Log mg/kg[1000:3200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
578Making CigarsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
616Face Mask CosmeticsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureHistidine biosynthesis bifunctional protein HisBP06987Escherichia coli O26:H11 str. CFSAN001629Predicted (SEA)50.7577
All-trans-retinol dehydrogenase [NAD(+)] ADH7 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH7P40394HumansPredicted (SEA)70.0643
All-trans-retinol dehydrogenase [NAD(+)] ADH4 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH4P08319HumansPredicted (SEA)78.6277
All-trans-retinol dehydrogenase [NAD(+)] ADH1B structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH1BP00325HumansPredicted (SEA)14.0129
Click to view 3D structureSpermine synthaseQ3SZA5Bos taurusPredicted (SEA)5.60514
Click to view 3D structureMitochondrial 2-oxodicarboxylate carrierQ8BZ09Mus musculusPredicted (SEA)5.60514
Alcohol dehydrogenase 1C structureClick to view 3D structureAlcohol dehydrogenase 1CP00326HumansPredicted (SEA)32.541
Alcohol dehydrogenase 1A structureClick to view 3D structureAlcohol dehydrogenase 1AP07327HumansPredicted (SEA)99.8027
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplasticQ9XFS9Arabidopsis thalianaPredicted (SEA)14.7135
Click to view 3D structure1-deoxy-D-xylulose 5-phosphate reductoisomeraseQ55663Synechocystis sp. (strain PCC 6803 / Kazusa)Predicted (SEA)14.7135
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)7761.18
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)7755.57
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)7749.89
Click to view 3D structure4-hydroxy-3-methylbut-2-enyl diphosphate reductaseO67625Aquifex aeolicus (strain VF5)Predicted (SEA)20.8636
Click to view 3D structurePantothenate kinase, putativeQ8ILP4Plasmodium falciparum (isolate 3D7)Predicted (SEA)3261.1
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)7770.44
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)7775.89
Click to view 3D structure1-deoxy-D-xylulose-5-phosphate synthaseB7UJP3Escherichia coli O127:H6 (strain E2348/69 / EPEC)Predicted (SEA)266.089
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)7767.64
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)7743.35
Click to view 3D structureCytochrome P450 2C23P24470Rattus norvegicusPredicted (SEA)371.808
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)7708.71
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)7769.04
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)7709.72
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)7694.38
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID12376
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References