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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:54:56 UTC

Update Date

2021-09-26 22:54:35 UTC

HMDB ID

HMDB0245866

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Ethylaniline

Description

3-Ethylaniline belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review a significant number of articles have been published on 3-Ethylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-ethylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Ethylaniline 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

Not Available

Chemical Formula

C₈H₁₁N

Average Molecular Weight

121.183

Monoisotopic Molecular Weight

121.089149358

IUPAC Name

3-ethylaniline

Traditional Name

m-ethylaniline

CAS Registry Number

Not Available

SMILES

CCC1=CC(N)=CC=C1

InChI Identifier

InChI=1S/C8H11N/c1-2-7-4-3-5-8(9)6-7/h3-6H,2,9H2,1H3

InChI Key

AMKPQMFZCBTTAT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	1.9	ALOGPS
logP	2.1	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	4.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.4 m³·mol⁻¹	ChemAxon
Polarizability	14.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	128.541	30932474
DeepCCS	[M-H]-	124.955	30932474
DeepCCS	[M-2H]-	162.374	30932474
DeepCCS	[M+Na]+	137.533	30932474
AllCCS	[M+H]+	124.2	32859911
AllCCS	[M+H-H2O]+	119.3	32859911
AllCCS	[M+NH4]+	128.7	32859911
AllCCS	[M+Na]+	130.0	32859911
AllCCS	[M-H]-	125.5	32859911
AllCCS	[M+Na-2H]-	127.6	32859911
AllCCS	[M+HCOO]-	130.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Ethylaniline	CCC1=CC(N)=CC=C1	1901.0	Standard polar	33892256
3-Ethylaniline	CCC1=CC(N)=CC=C1	1143.9	Standard non polar	33892256
3-Ethylaniline	CCC1=CC(N)=CC=C1	1188.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Ethylaniline,1TMS,isomer #1	CCC1=CC=CC(N[Si](C)(C)C)=C1	1360.1	Semi standard non polar	33892256
3-Ethylaniline,1TMS,isomer #1	CCC1=CC=CC(N[Si](C)(C)C)=C1	1338.4	Standard non polar	33892256
3-Ethylaniline,1TMS,isomer #1	CCC1=CC=CC(N[Si](C)(C)C)=C1	1520.8	Standard polar	33892256
3-Ethylaniline,2TMS,isomer #1	CCC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1	1376.4	Semi standard non polar	33892256
3-Ethylaniline,2TMS,isomer #1	CCC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1	1490.8	Standard non polar	33892256
3-Ethylaniline,2TMS,isomer #1	CCC1=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C1	1542.3	Standard polar	33892256
3-Ethylaniline,1TBDMS,isomer #1	CCC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C1	1584.2	Semi standard non polar	33892256
3-Ethylaniline,1TBDMS,isomer #1	CCC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C1	1558.7	Standard non polar	33892256
3-Ethylaniline,1TBDMS,isomer #1	CCC1=CC=CC(N[Si](C)(C)C(C)(C)C)=C1	1714.2	Standard polar	33892256
3-Ethylaniline,2TBDMS,isomer #1	CCC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	1785.1	Semi standard non polar	33892256
3-Ethylaniline,2TBDMS,isomer #1	CCC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	1878.0	Standard non polar	33892256
3-Ethylaniline,2TBDMS,isomer #1	CCC1=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1	1810.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ethylaniline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-5900000000-fbaa913b8b572a2a7b81	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Ethylaniline 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 10V, Positive-QTOF	splash10-05fr-0900000000-bf3f6167ff15b1eb35d4	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 20V, Positive-QTOF	splash10-05fr-0900000000-91a9efe6f949389b1837	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 40V, Positive-QTOF	splash10-0pb9-9400000000-a29cec2e11cde85e40da	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 10V, Negative-QTOF	splash10-00di-0900000000-73f99dfc84d28426dfc8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 20V, Negative-QTOF	splash10-00di-0900000000-d7ee78918d955cc45871	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 40V, Negative-QTOF	splash10-0fkc-8900000000-fbaf974865fa77985670	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 10V, Positive-QTOF	splash10-00di-0900000000-1b5936199cc9481dc2b3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 20V, Positive-QTOF	splash10-05i0-6900000000-f19b96d0e6674034da6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 40V, Positive-QTOF	splash10-004i-9100000000-a2396db33fbb8020455a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 10V, Negative-QTOF	splash10-00di-0900000000-300e5678301fe5e998c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 20V, Negative-QTOF	splash10-00di-1900000000-8171a667b431ef7f3157	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Ethylaniline 40V, Negative-QTOF	splash10-0006-9100000000-4c5c5fc9d03033c39887	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
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, 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	¹³C NMR Spectrum (1D, 500 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, 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	¹³C NMR Spectrum (1D, 800 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	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

Not Available

Chemspider ID

10991

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11475

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 3-Ethylaniline (HMDB0245866)

MOL for HMDB0245866 (3-Ethylaniline)

3D MOL for HMDB0245866 (3-Ethylaniline)

3D SDF for HMDB0245866 (3-Ethylaniline)

3D-SDF for HMDB0245866 (3-Ethylaniline)

PDB for HMDB0245866 (3-Ethylaniline)

3D PDB for HMDB0245866 (3-Ethylaniline)

SMILES for HMDB0245866 (3-Ethylaniline)

INCHI for HMDB0245866 (3-Ethylaniline)

Structure for HMDB0245866 (3-Ethylaniline)

3D Structure for HMDB0245866 (3-Ethylaniline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra