Dimethylol Urea (CED0028966)

Record Information
Version1.0
Creation Date2016-05-19 03:17:14 UTC
Update Date2026-08-22 13:48:18 UTC
Accession NumberCHEM010134
Identification
Common NameDimethylol Urea
ClassSmall Molecule
Description
Dimethylol Urea is an organic compound with the chemical formula C3H8N2O3 and an average molecular weight of 120.11 g/mol. Dimethylol Urea belongs to the ureas, a subclass of organic carbonic acids and derivatives within the organic compounds. In industrial applications, the compound serves as a biocide. It is found in or released from 18 recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, electrodes, electric switches, discharge lamps, and conductors or conductive bodies characterised by the conductive materials, among four other sources. Its presence in household cleaning and consumer products includes soap detergents, bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and tobacco smoke filters. Additionally, it is utilized in food, food processing, and cookware for the preparation of wort, food preservation, and the processing of meats. In the sector of building and construction, it is found in ceilings.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
CarbamolMeSH
OxymethureaMeSH
Dimethylol ureaMeSH
N,N'-bis(hydroxymethyl)ureaMeSH
1,3-Bis(hydroxymethyl)ureaMeSH
Chemical FormulaC3H8N2O3
Average Molecular Mass120.108 g/mol
Monoisotopic Mass120.053 g/mol
CAS Registry Number140-95-4
IUPAC Name{N-[(hydroxymethyl)-C-hydroxycarbonimidoyl]amino}methanol
Traditional Name[N-(hydroxymethyl-C-hydroxycarbonimidoyl)amino]methanol
SMILESOCNC(O)=NCO
InChI IdentifierInChI=1S/C3H8N2O3/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)
InChI KeyQUBQYFYWUJJAAK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ureas. Ureas are compounds containing two amine groups joined by a carbonyl (C=O) functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassUreas
Direct ParentUreas
Alternative Parents
Substituents
  • Urea
  • Alkanolamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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 Solubility26.6 g/LALOGPS
logP-1.8ALOGPS
logP-1.1ChemAxon
logS-0.65ALOGPS
pKa (Strongest Acidic)5.44ChemAxon
pKa (Strongest Basic)2.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area85.08 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity25.66 m³·mol⁻¹ChemAxon
Polarizability11.08 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 Spectrumsplash10-00dl-9800000000-31157ecf18b49754433aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0002-9000000000-37b938c46f12108f8923Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0095-9000000000-1a201fbbc1f7c5e63619Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-01bi-9400000000-6aedae7e8206c081b043Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0005-9000000000-d0cc8dd5417543da982bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002g-9000000000-a0e3a05ac50167bd2771Not 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
6644.0Log mg/kg[3700:12000]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
495CeilingsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
514Discharge LampsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & 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
545Food PreservationFood, food processing & cookwareNot Available
550Preparation Of WortFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
602MolluscicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
609AftershavePersonal care & cosmeticsNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
618Lip Makeup ProductsPersonal care & cosmeticsNot Available
619Manicure PedicurePersonal care & cosmeticsNot Available
632ApparelTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
639Degreasing LeatherTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
645Inorganic FibresTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, 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 structureProlyl 4-hydroxylase subunit alpha-1P54001Rattus norvegicusPredicted (SEA)32.2296
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)4425.03
Lysine-specific demethylase 5C structureClick to view 3D structureLysine-specific demethylase 5CP41229HumansPredicted (SEA)5085.27
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)52.0033
Click to view 3D structureNeutral alpha-glucosidase CQ8TET4HumansPredicted (SEA)10.5096
Click to view 3D structureAlpha-galactosidase AD3ZJF9Rattus norvegicusPredicted (SEA)10.5096
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)7640.12
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)6776.23
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)885.691
Click to view 3D structureAlpha-glucosidase MAL62P07265Saccharomyces cerevisiaePredicted (SEA)9.809
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)7644.33
Click to view 3D structureLysosomal alpha-glucosidaseQ6P7A9Rattus norvegicusPredicted (SEA)115.373
Neprilysin structureClick to view 3D structureNeprilysinP08473HumansPredicted (SEA)6188.16
Maltase-glucoamylase structureClick to view 3D structureMaltase-glucoamylaseO43451HumansPredicted (SEA)2027.74
Lysine-specific demethylase 6B structureClick to view 3D structureLysine-specific demethylase 6BO15054HumansPredicted (SEA)6235.96
Click to view 3D structureBeta-galactosidaseD3ZUM4Rattus norvegicusPredicted (SEA)12.0666
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)7608.28
Click to view 3D structureNitric oxide synthase, inducibleP29477Mus musculusPredicted (SEA)6492.24
Click to view 3D structureLactase/phlorizin hydrolaseQ02401Rattus norvegicusPredicted (SEA)15.8812
Nitric oxide synthase, inducible structureClick to view 3D structureNitric oxide synthase, inducibleP35228HumansPredicted (SEA)6850.34
Click to view 3D structureNeprilysinP07861Rattus norvegicusPredicted (SEA)5355.09
Click to view 3D structureBeta-galactosidaseQ58D55Bos taurusPredicted (SEA)1003.24
Click to view 3D structureDeoxyhypusine synthaseQ6AY53Rattus norvegicusPredicted (SEA)77.46
Click to view 3D structureGlucoamylase, intracellular sporulation-specificP08019Saccharomyces cerevisiae S288cPredicted (SEA)15.1806
Click to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)7508.64
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 ID8827
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References