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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:31 UTC
Update Date2019-01-11 19:44:54 UTC
HMDB IDHMDB0032565
Secondary Accession Numbers
  • HMDB32565
Metabolite Identification
Common Name(4-Ethoxyphenyl)urea
Description(4-Ethoxyphenyl)urea is a sweetening agent about 250 times sweeter than sucrose. It is prohibited from human food use in U.S.A. and other countries
Structure
Data?1547235894
Synonyms
ValueSource
P-EthoxyphenylureaKegg
4-Ethoxy-phenylureaHMDB
Dulcin?HMDB
P-UreidophenetoleHMDB
SucrolHMDB
Urea, (4-ethoxyphenyl)- (9ci)HMDB
ValzinHMDB
Chemical FormulaC9H12N2O2
Average Molecular Weight180.2038
Monoisotopic Molecular Weight180.089877638
IUPAC Name(4-ethoxyphenyl)urea
Traditional Namedulcin
CAS Registry Number150-69-6
SMILES
CCOC1=CC=C(NC(N)=O)C=C1
InChI Identifier
InChI=1S/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
InChI KeyGGLIEWRLXDLBBF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassN-phenylureas
Direct ParentN-phenylureas
Alternative Parents
Substituents
  • N-phenylurea
  • Phenol ether
  • Alkyl aryl ether
  • Urea
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point173 - 174 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.21 mg/mL at 21 °CNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.2 g/LALOGPS
logP1.44ALOGPS
logP1.08ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)14.43ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.35 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.81 m³·mol⁻¹ChemAxon
Polarizability19.11 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pbl-2900000000-91fa4031fe1b068a150aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-58b2f4f139de6426961bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q0-1900000000-7aae66ed6d99c55f4636View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9700000000-bfc10d0cc360dce68bf7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-3900000000-6e11ef7d3b53972aadc3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000l-4900000000-903318effaf2da3006aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-0151bee8291b8b29ec59View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010497
KNApSAcK IDNot Available
Chemspider ID8663
KEGG Compound IDC19415
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9013
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .