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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:29:06 UTC

Update Date

2021-09-26 22:51:59 UTC

HMDB ID

HMDB0244319

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[1-(Dimethylamino)ethyl]phenol

Description

3-[1-(Dimethylamino)ethyl]phenol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. Based on a literature review a small amount of articles have been published on 3-[1-(Dimethylamino)ethyl]phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[1-(dimethylamino)ethyl]phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[1-(Dimethylamino)ethyl]phenol 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

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    5                                                            
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0244319
HETATM    1  C1  UNL     1      -1.388  -1.552  -0.676  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.738  -0.184  -0.724  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.668  -0.210  -0.312  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.315  -1.414  -0.149  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.656  -1.424   0.244  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.328  -0.247   0.468  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.693   0.973   0.309  1.00  0.00           C  
HETATM    8  O1  UNL     1       3.386   2.155   0.540  1.00  0.00           O  
HETATM    9  C8  UNL     1       1.362   0.945  -0.082  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.557   0.721   0.010  1.00  0.00           N  
HETATM   11  C9  UNL     1      -1.713   0.435   1.396  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.793   1.070  -0.609  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.361  -1.986   0.346  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.911  -2.181  -1.438  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.451  -1.397  -1.015  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.795   0.127  -1.807  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.867  -2.371  -0.303  1.00  0.00           H  
HETATM   18  H6  UNL     1       3.182  -2.376   0.376  1.00  0.00           H  
HETATM   19  H7  UNL     1       4.383  -0.234   0.778  1.00  0.00           H  
HETATM   20  H8  UNL     1       3.886   2.593  -0.248  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.878   1.889  -0.202  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.802   0.300   1.637  1.00  0.00           H  
HETATM   23  H11 UNL     1      -1.400   1.346   1.969  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.191  -0.477   1.741  1.00  0.00           H  
HETATM   25  H13 UNL     1      -2.841   0.751  -1.674  1.00  0.00           H  
HETATM   26  H14 UNL     1      -3.641   0.575  -0.051  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.020   2.173  -0.526  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   10   16
CONECT    3    4    4    9
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   19
CONECT    7    8    9    9
CONECT    8   20
CONECT    9   21
CONECT   10   11   12
CONECT   11   22   23   24
CONECT   12   25   26   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-(1-Dimethylaminoethyl)phenol	HMDB

Chemical Formula

C₁₀H₁₅NO

Average Molecular Weight

165.236

Monoisotopic Molecular Weight

165.115364107

IUPAC Name

3-[1-(dimethylamino)ethyl]phenol

Traditional Name

3-[1-(dimethylamino)ethyl]phenol

CAS Registry Number

Not Available

SMILES

CC(N(C)C)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3

InChI Key

GQZXRLWUYONVCP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
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)

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	1.77	ALOGPS
logP	1.72	ChemAxon
logS	-0.64	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	8.54	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	51 m³·mol⁻¹	ChemAxon
Polarizability	19 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	136.833	30932474
DeepCCS	[M-H]-	133.742	30932474
DeepCCS	[M-2H]-	170.606	30932474
DeepCCS	[M+Na]+	146.144	30932474
AllCCS	[M+H]+	140.2	32859911
AllCCS	[M+H-H2O]+	136.1	32859911
AllCCS	[M+NH4]+	143.9	32859911
AllCCS	[M+Na]+	145.0	32859911
AllCCS	[M-H]-	136.5	32859911
AllCCS	[M+Na-2H]-	137.9	32859911
AllCCS	[M+HCOO]-	139.6	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[1-(Dimethylamino)ethyl]phenol,1TBDMS,isomer #1	CC(C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)N(C)C	1676.9	Semi standard non polar	33892256
3-[1-(Dimethylamino)ethyl]phenol,1TBDMS,isomer #1	CC(C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)N(C)C	1625.8	Standard non polar	33892256
3-[1-(Dimethylamino)ethyl]phenol,1TBDMS,isomer #1	CC(C1=CC=CC(O[Si](C)(C)C(C)(C)C)=C1)N(C)C	1779.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[1-(Dimethylamino)ethyl]phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fk9-5900000000-0e45b67603120369c60a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[1-(Dimethylamino)ethyl]phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[1-(Dimethylamino)ethyl]phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[1-(Dimethylamino)ethyl]phenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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-[1-(Dimethylamino)ethyl]phenol 10V, Positive-QTOF	splash10-00di-2900000000-6a3f7509169f310271ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-(Dimethylamino)ethyl]phenol 20V, Positive-QTOF	splash10-00di-4900000000-76faf3d12f3bfeee0054	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-(Dimethylamino)ethyl]phenol 40V, Positive-QTOF	splash10-0fvm-9200000000-20517bb13f485b887063	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-(Dimethylamino)ethyl]phenol 10V, Negative-QTOF	splash10-03di-1900000000-c74ebeb0d38b20d33cec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-(Dimethylamino)ethyl]phenol 20V, Negative-QTOF	splash10-01b9-1900000000-d322df83bb9204df94a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[1-(Dimethylamino)ethyl]phenol 40V, Negative-QTOF	splash10-014l-6900000000-7f23024b632b279f8e6b	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)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	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

362329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

409441

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-[1-(Dimethylamino)ethyl]phenol (HMDB0244319)

MOL for HMDB0244319 (3-[1-(Dimethylamino)ethyl]phenol)

3D MOL for HMDB0244319 (3-[1-(Dimethylamino)ethyl]phenol)

3D SDF for HMDB0244319 (3-[1-(Dimethylamino)ethyl]phenol)

3D-SDF for HMDB0244319 (3-[1-(Dimethylamino)ethyl]phenol)

PDB for HMDB0244319 (3-[1-(Dimethylamino)ethyl]phenol)

3D PDB for HMDB0244319 (3-[1-(Dimethylamino)ethyl]phenol)

SMILES for HMDB0244319 (3-[1-(Dimethylamino)ethyl]phenol)

INCHI for HMDB0244319 (3-[1-(Dimethylamino)ethyl]phenol)

Structure for HMDB0244319 (3-[1-(Dimethylamino)ethyl]phenol)

3D Structure for HMDB0244319 (3-[1-(Dimethylamino)ethyl]phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra