Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:50:31 UTC

Update Date

2023-02-21 17:22:21 UTC

HMDB ID

HMDB0032565

Secondary Accession Numbers

HMDB32565

Metabolite Identification

Common Name

(4-Ethoxyphenyl)urea

Description

(4-Ethoxyphenyl)urea, also known as dulcin? or p-ureidophenetole, belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on (4-Ethoxyphenyl)urea.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.563  -2.932   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.563  -1.392   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.230  -0.622   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.230   0.918   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.896   1.688   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.896   3.228   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.230   3.998   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.563   3.228   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.563   1.688   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       9.230   5.538   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      10.563   6.308   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.563   7.848   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      11.897   5.538   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
p-Ethoxyphenylurea	Kegg
4-Ethoxy-phenylurea	HMDB
Dulcin?	HMDB
p-Ureidophenetole	HMDB
Sucrol	HMDB
Urea, (4-ethoxyphenyl)- (9ci)	HMDB
Valzin	HMDB
Phenetolcarbamide	HMDB

Chemical Formula

C₉H₁₂N₂O₂

Average Molecular Weight

180.2038

Monoisotopic Molecular Weight

180.089877638

IUPAC Name

(4-ethoxyphenyl)urea

Traditional Name

dulcin

CAS Registry Number

150-69-6

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 Key

GGLIEWRLXDLBBF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Phenol ether
Phenoxy compound
Alkyl aryl ether
Urea
Carbonic acid derivative
Ether
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

ureas (CHEBI:82462 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0032565)
Cytoplasm (HMDB: HMDB0032565)

Source

Endogenous

Endogenous (HMDB: HMDB0032565)

Exogenous

Food

Food (HMDB: HMDB0032565)

Exogenous (HMDB: HMDB0032565)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	173 - 174 °C	Not Available
Boiling Point	299.00 to 300.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	1.21 mg/mL at 21 °C	Not Available
LogP	1.005 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.2 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.08	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	14.43	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	64.35 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.81 m³·mol⁻¹	ChemAxon
Polarizability	19.11 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.023	31661259
DarkChem	[M-H]-	139.792	31661259
DeepCCS	[M+H]+	139.463	30932474
DeepCCS	[M-H]-	135.635	30932474
DeepCCS	[M-2H]-	173.185	30932474
DeepCCS	[M+Na]+	148.724	30932474
AllCCS	[M+H]+	139.9	32859911
AllCCS	[M+H-H2O]+	135.7	32859911
AllCCS	[M+NH4]+	143.8	32859911
AllCCS	[M+Na]+	144.9	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	142.0	32859911
AllCCS	[M+HCOO]-	143.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.89 minutes	32390414
Predicted by Siyang on May 30, 2022	10.2819 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.42 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	209.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	798.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	315.7 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	96.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	183.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	54.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	277.2 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	317.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	612.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	696.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	147.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	782.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	207.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	241.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	495.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	488.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	188.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4-Ethoxyphenyl)urea	CCOC1=CC=C(NC(N)=O)C=C1	2613.0	Standard polar	33892256
(4-Ethoxyphenyl)urea	CCOC1=CC=C(NC(N)=O)C=C1	1636.6	Standard non polar	33892256
(4-Ethoxyphenyl)urea	CCOC1=CC=C(NC(N)=O)C=C1	1899.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4-Ethoxyphenyl)urea,1TMS,isomer #1	CCOC1=CC=C(NC(=O)N[Si](C)(C)C)C=C1	1974.8	Semi standard non polar	33892256
(4-Ethoxyphenyl)urea,1TMS,isomer #1	CCOC1=CC=C(NC(=O)N[Si](C)(C)C)C=C1	1789.6	Standard non polar	33892256
(4-Ethoxyphenyl)urea,1TMS,isomer #2	CCOC1=CC=C(N(C(N)=O)[Si](C)(C)C)C=C1	1813.0	Semi standard non polar	33892256
(4-Ethoxyphenyl)urea,1TMS,isomer #2	CCOC1=CC=C(N(C(N)=O)[Si](C)(C)C)C=C1	1735.1	Standard non polar	33892256
(4-Ethoxyphenyl)urea,2TMS,isomer #1	CCOC1=CC=C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C=C1	1884.0	Semi standard non polar	33892256
(4-Ethoxyphenyl)urea,2TMS,isomer #1	CCOC1=CC=C(N(C(=O)N[Si](C)(C)C)[Si](C)(C)C)C=C1	1792.6	Standard non polar	33892256
(4-Ethoxyphenyl)urea,2TMS,isomer #2	CCOC1=CC=C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	2029.3	Semi standard non polar	33892256
(4-Ethoxyphenyl)urea,2TMS,isomer #2	CCOC1=CC=C(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C1	1920.4	Standard non polar	33892256
(4-Ethoxyphenyl)urea,3TMS,isomer #1	CCOC1=CC=C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	1965.7	Semi standard non polar	33892256
(4-Ethoxyphenyl)urea,3TMS,isomer #1	CCOC1=CC=C(N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)C=C1	1998.2	Standard non polar	33892256
(4-Ethoxyphenyl)urea,1TBDMS,isomer #1	CCOC1=CC=C(NC(=O)N[Si](C)(C)C(C)(C)C)C=C1	2192.7	Semi standard non polar	33892256
(4-Ethoxyphenyl)urea,1TBDMS,isomer #1	CCOC1=CC=C(NC(=O)N[Si](C)(C)C(C)(C)C)C=C1	2012.1	Standard non polar	33892256
(4-Ethoxyphenyl)urea,1TBDMS,isomer #2	CCOC1=CC=C(N(C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	2049.1	Semi standard non polar	33892256
(4-Ethoxyphenyl)urea,1TBDMS,isomer #2	CCOC1=CC=C(N(C(N)=O)[Si](C)(C)C(C)(C)C)C=C1	1942.7	Standard non polar	33892256
(4-Ethoxyphenyl)urea,2TBDMS,isomer #1	CCOC1=CC=C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2359.7	Semi standard non polar	33892256
(4-Ethoxyphenyl)urea,2TBDMS,isomer #1	CCOC1=CC=C(N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2256.8	Standard non polar	33892256
(4-Ethoxyphenyl)urea,2TBDMS,isomer #2	CCOC1=CC=C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2471.3	Semi standard non polar	33892256
(4-Ethoxyphenyl)urea,2TBDMS,isomer #2	CCOC1=CC=C(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2336.3	Standard non polar	33892256
(4-Ethoxyphenyl)urea,3TBDMS,isomer #1	CCOC1=CC=C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2659.8	Semi standard non polar	33892256
(4-Ethoxyphenyl)urea,3TBDMS,isomer #1	CCOC1=CC=C(N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1	2566.2	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4-Ethoxyphenyl)urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pbl-2900000000-91fa4031fe1b068a150a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-Ethoxyphenyl)urea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-Ethoxyphenyl)urea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 90V, Positive-QTOF	splash10-0cdi-7900000000-9f992b03eabedf75a419	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 15V, Positive-QTOF	splash10-001i-0900000000-41f3eadfb260897bc9e9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 45V, Positive-QTOF	splash10-000i-0900000000-e5d15f573261feb10912	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 75V, Positive-QTOF	splash10-0bt9-2900000000-04165f6b48ea506207ae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 15V, Positive-QTOF	splash10-001i-0900000000-038fc84dfd903c7dc88e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 30V, Positive-QTOF	splash10-001r-0900000000-ca06f6ac1ddfe43d9132	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 60V, Positive-QTOF	splash10-0bti-0900000000-500e77d6a754c5c34509	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 45V, Positive-QTOF	splash10-000i-0900000000-77e0601996cc07dfd14c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 60V, Positive-QTOF	splash10-0bti-0900000000-847f8256204ed7d0f9ae	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 90V, Positive-QTOF	splash10-0cdi-6900000000-85b69575d3ddcada1d35	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 75V, Positive-QTOF	splash10-0bt9-2900000000-13faa16a65aec5568b31	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 10V, Positive-QTOF	splash10-001i-0900000000-58b2f4f139de6426961b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 20V, Positive-QTOF	splash10-01q0-1900000000-7aae66ed6d99c55f4636	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 40V, Positive-QTOF	splash10-0a4l-9700000000-bfc10d0cc360dce68bf7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 10V, Negative-QTOF	splash10-000l-3900000000-6e11ef7d3b53972aadc3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 20V, Negative-QTOF	splash10-000l-4900000000-903318effaf2da3006aa	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 40V, Negative-QTOF	splash10-0006-9400000000-0151bee8291b8b29ec59	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 10V, Positive-QTOF	splash10-001i-0900000000-49628b38fd3e6f7bf45c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 20V, Positive-QTOF	splash10-000i-0900000000-f4c56cfc70f1f7267323	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 40V, Positive-QTOF	splash10-014i-9200000000-0911ba51839076215a3b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 10V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 20V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Ethoxyphenyl)urea 40V, Negative-QTOF	splash10-0006-9000000000-31673bea27db83625064	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010497

KNApSAcK ID

Not Available

Chemspider ID

8663

KEGG Compound ID

C19415

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9013

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1021521

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (4-Ethoxyphenyl)urea (HMDB0032565)

MOL for HMDB0032565 ((4-Ethoxyphenyl)urea)

3D MOL for HMDB0032565 ((4-Ethoxyphenyl)urea)

3D SDF for HMDB0032565 ((4-Ethoxyphenyl)urea)

3D-SDF for HMDB0032565 ((4-Ethoxyphenyl)urea)

PDB for HMDB0032565 ((4-Ethoxyphenyl)urea)

3D PDB for HMDB0032565 ((4-Ethoxyphenyl)urea)

SMILES for HMDB0032565 ((4-Ethoxyphenyl)urea)

INCHI for HMDB0032565 ((4-Ethoxyphenyl)urea)

Structure for HMDB0032565 ((4-Ethoxyphenyl)urea)

3D Structure for HMDB0032565 ((4-Ethoxyphenyl)urea)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra