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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:46:07 UTC

Update Date

2021-09-26 23:04:28 UTC

HMDB ID

HMDB0252088

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethylurea

Description

Ethylurea 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. Based on a literature review a significant number of articles have been published on Ethylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethylurea is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-ETHYLUREA	MeSH
N-Ethylcarbamimidate	Generator

Chemical Formula

C₃H₈N₂O

Average Molecular Weight

88.11

Monoisotopic Molecular Weight

88.063662886

IUPAC Name

N-ethylcarbamimidic acid

Traditional Name

N-ethylcarbamimidic acid

CAS Registry Number

Not Available

SMILES

CCNC(O)=N

InChI Identifier

InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)

InChI Key

RYECOJGRJDOGPP-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

Ureas

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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.63	ALOGPS
logP	-1.5	ChemAxon
logS	-0.95	ALOGPS
pKa (Strongest Acidic)	0.63	ChemAxon
pKa (Strongest Basic)	15	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	56.11 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	33.72 m³·mol⁻¹	ChemAxon
Polarizability	9.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	123.918	30932474
DeepCCS	[M-H]-	122.023	30932474
DeepCCS	[M-2H]-	157.406	30932474
DeepCCS	[M+Na]+	131.813	30932474
AllCCS	[M+H]+	124.2	32859911
AllCCS	[M+H-H2O]+	119.8	32859911
AllCCS	[M+NH4]+	128.3	32859911
AllCCS	[M+Na]+	129.5	32859911
AllCCS	[M-H]-	126.7	32859911
AllCCS	[M+Na-2H]-	131.5	32859911
AllCCS	[M+HCOO]-	136.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethylurea	CCNC(O)=N	2082.4	Standard polar	33892256
Ethylurea	CCNC(O)=N	1037.5	Standard non polar	33892256
Ethylurea	CCNC(O)=N	1258.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Ethylurea,2TMS,isomer #1	CCN(C(=N)O[Si](C)(C)C)[Si](C)(C)C	1268.2	Semi standard non polar	33892256
Ethylurea,2TMS,isomer #1	CCN(C(=N)O[Si](C)(C)C)[Si](C)(C)C	1213.2	Standard non polar	33892256
Ethylurea,2TMS,isomer #1	CCN(C(=N)O[Si](C)(C)C)[Si](C)(C)C	1579.8	Standard polar	33892256
Ethylurea,2TMS,isomer #2	CCNC(=N[Si](C)(C)C)O[Si](C)(C)C	1274.2	Semi standard non polar	33892256
Ethylurea,2TMS,isomer #2	CCNC(=N[Si](C)(C)C)O[Si](C)(C)C	1137.7	Standard non polar	33892256
Ethylurea,2TMS,isomer #2	CCNC(=N[Si](C)(C)C)O[Si](C)(C)C	1708.0	Standard polar	33892256
Ethylurea,2TMS,isomer #3	CCN(C(O)=N[Si](C)(C)C)[Si](C)(C)C	1373.1	Semi standard non polar	33892256
Ethylurea,2TMS,isomer #3	CCN(C(O)=N[Si](C)(C)C)[Si](C)(C)C	1180.8	Standard non polar	33892256
Ethylurea,2TMS,isomer #3	CCN(C(O)=N[Si](C)(C)C)[Si](C)(C)C	1504.1	Standard polar	33892256
Ethylurea,3TMS,isomer #1	CCN(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	1305.1	Semi standard non polar	33892256
Ethylurea,3TMS,isomer #1	CCN(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	1284.9	Standard non polar	33892256
Ethylurea,3TMS,isomer #1	CCN(C(=N[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	1368.7	Standard polar	33892256
Ethylurea,2TBDMS,isomer #1	CCN(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1708.9	Semi standard non polar	33892256
Ethylurea,2TBDMS,isomer #1	CCN(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1618.2	Standard non polar	33892256
Ethylurea,2TBDMS,isomer #1	CCN(C(=N)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1801.4	Standard polar	33892256
Ethylurea,2TBDMS,isomer #2	CCNC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1655.2	Semi standard non polar	33892256
Ethylurea,2TBDMS,isomer #2	CCNC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1498.8	Standard non polar	33892256
Ethylurea,2TBDMS,isomer #2	CCNC(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1813.0	Standard polar	33892256
Ethylurea,2TBDMS,isomer #3	CCN(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1750.3	Semi standard non polar	33892256
Ethylurea,2TBDMS,isomer #3	CCN(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1594.6	Standard non polar	33892256
Ethylurea,2TBDMS,isomer #3	CCN(C(O)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1750.0	Standard polar	33892256
Ethylurea,3TBDMS,isomer #1	CCN(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1931.7	Semi standard non polar	33892256
Ethylurea,3TBDMS,isomer #1	CCN(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1866.4	Standard non polar	33892256
Ethylurea,3TBDMS,isomer #1	CCN(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1751.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylurea GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9000000000-84b3c1f48fcd66505a7f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylurea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylurea GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylurea GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylurea GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylurea GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylurea GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethylurea GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 10V, Positive-QTOF	splash10-000b-9000000000-b9522e5fd9d80c04e068	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 20V, Positive-QTOF	splash10-0002-9000000000-80efd0c914189226dc77	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 40V, Positive-QTOF	splash10-002g-9000000000-670617bae0f2e2eef6ad	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 10V, Negative-QTOF	splash10-0006-9000000000-3097c9bdd90fdb434736	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 20V, Negative-QTOF	splash10-0006-9000000000-944774135f18c1786df5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 40V, Negative-QTOF	splash10-0006-9000000000-03e9d4c48f9a08a3fc5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 10V, Positive-QTOF	splash10-0007-9000000000-1c860800a9087953bd64	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 20V, Positive-QTOF	splash10-0006-9000000000-5722528913cade089df1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 40V, Positive-QTOF	splash10-0006-9000000000-a85e79ce1a32b27919a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 10V, Negative-QTOF	splash10-0006-9000000000-4b0c5c8ad738e4b1b076	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 20V, Negative-QTOF	splash10-0006-9000000000-84eb3e5809a04dcffddd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethylurea 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

C00018182

Chemspider ID

11753

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12254

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ethylurea (HMDB0252088)

MOL for HMDB0252088 (Ethylurea)

3D MOL for HMDB0252088 (Ethylurea)

3D SDF for HMDB0252088 (Ethylurea)

3D-SDF for HMDB0252088 (Ethylurea)

PDB for HMDB0252088 (Ethylurea)

3D PDB for HMDB0252088 (Ethylurea)

SMILES for HMDB0252088 (Ethylurea)

INCHI for HMDB0252088 (Ethylurea)

Structure for HMDB0252088 (Ethylurea)

3D Structure for HMDB0252088 (Ethylurea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra