Urea, N,N''-(2-methylpropylidene)bis- (CED0035920)

Record Information
Version1.0
Creation Date2016-05-19 05:04:02 UTC
Update Date2026-08-23 07:22:36 UTC
SynCED IDCED0035920
Secondary Accession Numbers
  • CHEM015788
Identification
Common NameUrea, N,N''-(2-methylpropylidene)bis-
ClassSmall Molecule
Description
Urea, N,N''-(2-methylpropylidene)bis- is an organic compound with the formula C6H14N4O2 and an average molecular weight of 174.20 g/mol. Urea, N,N''-(2-methylpropylidene)bis- belongs to the ureas, a subclass of organic carbonic acids and derivatives within the organic compounds. The compound has been identified in two recorded sources: television systems, categorized under electrical and electronic equipment, and drinking water, categorized under drinking water and water supply. The recorded exposure route for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
Diureido isobutaneMeSH
Isobutylidene diureaMeSH
Isobutylidene ureaMeSH
DUIBMeSH
Chemical FormulaC6H14N4O2
Average Molecular Mass174.201 g/mol
Monoisotopic Mass174.112 g/mol
CAS Registry Number6104-30-9
IUPAC Name[1-(carbamoylamino)-2-methylpropyl]urea
Traditional Name1-(carbamoylamino)-2-methylpropylurea
SMILESCC(C)C(NC(N)=O)NC(N)=O
InChI IdentifierInChI=1S/C6H14N4O2/c1-3(2)4(9-5(7)11)10-6(8)12/h3-4H,1-2H3,(H3,7,9,11)(H3,8,10,12)
InChI KeyQFHMNFAUXJAINK-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
  • 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 Solubility5.42 g/LALOGPS
logP-1.2ALOGPS
logP-1ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)14.56ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area110.24 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity42.65 m³·mol⁻¹ChemAxon
Polarizability17.41 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 Spectrumsplash10-003r-1900000000-20f3f0de5d7c2562ad3dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0019-9600000000-e935099103e33d1f3308Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0079-9200000000-5eb5857108b6b361db1eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001r-7900000000-5a3f155cdb15ec47b44cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0019-9800000000-2f65876e784328dec118Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9100000000-10c329935bfa5e85225eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-2900000000-71c24012af019b444361Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00r2-9400000000-0ec7d5dee64aa8844e08Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00dj-9000000000-de7bf0249baf3eb590b8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00e9-0900000000-7715a72c500385f0d722Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-3f05cb0114b4bfd1c6e3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-9000000000-7804b8fb1596ee856ba6Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2793.0 Log mg/kg [1600:5000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentNot Available
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentNot Available
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwareNot Available
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.Agriculture & land managementNot Available
CEDs000598Fertiliser Distributors?Fertiliser distributors play a critical role in the supply of synthetic fertilizers, which are widely used to enhance soil fertility and crop yield.Agriculture & land managementNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementNot Available
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementNot Available
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementNot Available
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementNot Available
CEDs000610Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.Personal care & cosmeticsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsNot Available
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsNot Available
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesNot Available
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingNot Available
CEDs000735Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.Defense & military infrastructureNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000743Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.Wastewater, sanitation & biosolidsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
D-alanyl-D-alanine carboxypeptidase structureClick to view 3D structureD-alanyl-D-alanine carboxypeptidaseP39045Actinomadura sp. (strain R39)Predicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.243 Low confidence
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.2705
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)
Prediction Confidence Score
0.234
Applicability Domain
0.296 Low confidence
Statistical Significance
0.2493
Supporting Reference Compounds
400
E-value
1940.86
Click to view 3D structureSodium- and chloride-dependent creatine transporter 1P48029HumansPredicted (SEA)
Prediction Confidence Score
0.233
Applicability Domain
0.233 Low confidence
Statistical Significance
1.70e-04
Supporting Reference Compounds
1
E-value
1.32344
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)
Prediction Confidence Score
0.224
Applicability Domain
0.296 Low confidence
Statistical Significance
0.2903
Supporting Reference Compounds
292
E-value
2259.89
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.222
Applicability Domain
0.296 Low confidence
Statistical Significance
0.3062
Supporting Reference Compounds
407
E-value
2383.74
Thrombospondin-1 structureClick to view 3D structureThrombospondin-1P07996HumansPredicted (SEA)
Prediction Confidence Score
0.217
Applicability Domain
0.217 Low confidence
Statistical Significance
0.0138
Supporting Reference Compounds
1
E-value
107.432
D-alanyl-D-alanine dipeptidase structureClick to view 3D structureD-alanyl-D-alanine dipeptidaseQ06241Enterococcus faeciumPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.22 Low confidence
Statistical Significance
6.90e-04
Supporting Reference Compounds
2
E-value
5.3716
Solute carrier family 15 member 2 structureClick to view 3D structureSolute carrier family 15 member 2Q16348HumansPredicted (SEA)
Prediction Confidence Score
0.216
Applicability Domain
0.25 Low confidence
Statistical Significance
0.0219
Supporting Reference Compounds
6
E-value
170.568
Nitric oxide synthase, inducible structureClick to view 3D structureNitric oxide synthase, inducibleP35228HumansPredicted (SEA)
Prediction Confidence Score
0.215
Applicability Domain
0.229 Low confidence
Statistical Significance
0.0209
Supporting Reference Compounds
47
E-value
162.471
SPRY domain-containing SOCS box protein 2 structureClick to view 3D structureSPRY domain-containing SOCS box protein 2Q99619HumansPredicted (SEA)
Prediction Confidence Score
0.213
Applicability Domain
0.213 Low confidence
Statistical Significance
0.0105
Supporting Reference Compounds
1
E-value
81.8974
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.296 Low confidence
Statistical Significance
0.388
Supporting Reference Compounds
372
E-value
3020.55
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP04825Escherichia coli (strain K12)Predicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.212 Low confidence
Statistical Significance
0.001
Supporting Reference Compounds
1
E-value
7.86277
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.212
Applicability Domain
0.296 Low confidence
Statistical Significance
0.365
Supporting Reference Compounds
332
E-value
2841.57
Nitric oxide synthase, inducible structureClick to view 3D structureNitric oxide synthase, inducibleP29477Mus musculusPredicted (SEA)
Prediction Confidence Score
0.211
Applicability Domain
0.227 Low confidence
Statistical Significance
0.0329
Supporting Reference Compounds
47
E-value
256.124
Click to view 3D structureCysteine proteaseQ95WR6Leishmania donovaniPredicted (SEA)
Prediction Confidence Score
0.208
Applicability Domain
0.224 Low confidence
Statistical Significance
0.0093
Supporting Reference Compounds
2
E-value
72.4776
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)
Prediction Confidence Score
0.207
Applicability Domain
0.229 Low confidence
Statistical Significance
0.2697
Supporting Reference Compounds
151
E-value
2099.83
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.205 Low confidence
Statistical Significance
0.0011
Supporting Reference Compounds
1
E-value
8.95266
Neutrophil collagenase structureClick to view 3D structureNeutrophil collagenaseP22894HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.226 Low confidence
Statistical Significance
0.3333
Supporting Reference Compounds
176
E-value
2594.64
Calpain-1 catalytic subunit structureClick to view 3D structureCalpain-1 catalytic subunitP07384HumansPredicted (SEA)
Prediction Confidence Score
0.205
Applicability Domain
0.25 Low confidence
Statistical Significance
0.1087
Supporting Reference Compounds
47
E-value
846.299
Click to view 3D structureSodium/hydrogen exchanger 1P23791Oryctolagus cuniculusPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.204 Low confidence
Statistical Significance
8.30e-04
Supporting Reference Compounds
1
E-value
6.46149
Click to view 3D structureSodium/hydrogen exchangerQ9W6Q1Amphiuma tridactylumPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.204 Low confidence
Statistical Significance
8.30e-04
Supporting Reference Compounds
1
E-value
6.46149
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.204
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0941
Supporting Reference Compounds
40
E-value
732.873
Programmed cell death 1 ligand 2 structureClick to view 3D structureProgrammed cell death 1 ligand 2Q9WUL5Mus musculusPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.213 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
2
E-value
17.4382
Programmed cell death 1 ligand 2 structureClick to view 3D structureProgrammed cell death 1 ligand 2Q9BQ51HumansPredicted (SEA)
Prediction Confidence Score
0.203
Applicability Domain
0.213 Low confidence
Statistical Significance
0.0022
Supporting Reference Compounds
2
E-value
17.4382
Click to view 3D structureCytosol aminopeptidaseP28838HumansPredicted (SEA)
Prediction Confidence Score
0.202
Applicability Domain
0.222 Low confidence
Statistical Significance
0.0751
Supporting Reference Compounds
18
E-value
584.336
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0302266
FooDB IDFDB003951
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID21083
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available