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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

2021-09-11 14:30:43 UTC

Update Date

2021-09-26 23:09:27 UTC

HMDB ID

HMDB0254989

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(2-Hydroxyethyl)piperazine

Description

2-(piperazin-1-yl)ethan-1-ol belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group. Based on a literature review a small amount of articles have been published on 2-(piperazin-1-yl)ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-hydroxyethyl)piperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(2-Hydroxyethyl)piperazine 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

C₆H₁₄N₂O

Average Molecular Weight

130.191

Monoisotopic Molecular Weight

130.110613079

IUPAC Name

2-(piperazin-1-yl)ethan-1-ol

Traditional Name

1-piperazineethanol

CAS Registry Number

Not Available

SMILES

OCCN1CCNCC1

InChI Identifier

InChI=1S/C6H14N2O/c9-6-5-8-3-1-7-2-4-8/h7,9H,1-6H2

InChI Key

WFCSWCVEJLETKA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-alkylpiperazines

Alternative Parents

Substituents

N-alkylpiperazine
1,2-aminoalcohol
Tertiary amine
Tertiary aliphatic amine
Alkanolamine
Secondary aliphatic amine
Secondary amine
Azacycle
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	-1.7	ALOGPS
logP	-1	ChemAxon
logS	0.43	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	9.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	35.5 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.04 m³·mol⁻¹	ChemAxon
Polarizability	14.81 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]+	130.206	30932474
DeepCCS	[M-H]-	128.14	30932474
DeepCCS	[M-2H]-	163.891	30932474
DeepCCS	[M+Na]+	138.603	30932474
AllCCS	[M+H]+	128.7	32859911
AllCCS	[M+H-H2O]+	124.1	32859911
AllCCS	[M+NH4]+	132.9	32859911
AllCCS	[M+Na]+	134.1	32859911
AllCCS	[M-H]-	128.9	32859911
AllCCS	[M+Na-2H]-	131.3	32859911
AllCCS	[M+HCOO]-	134.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(2-Hydroxyethyl)piperazine	OCCN1CCNCC1	1985.9	Standard polar	33892256
N-(2-Hydroxyethyl)piperazine	OCCN1CCNCC1	1161.2	Standard non polar	33892256
N-(2-Hydroxyethyl)piperazine	OCCN1CCNCC1	1170.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(2-Hydroxyethyl)piperazine,2TMS,isomer #1	C[Si](C)(C)OCCN1CCN([Si](C)(C)C)CC1	1466.1	Semi standard non polar	33892256
N-(2-Hydroxyethyl)piperazine,2TMS,isomer #1	C[Si](C)(C)OCCN1CCN([Si](C)(C)C)CC1	1503.0	Standard non polar	33892256
N-(2-Hydroxyethyl)piperazine,2TMS,isomer #1	C[Si](C)(C)OCCN1CCN([Si](C)(C)C)CC1	1960.6	Standard polar	33892256
N-(2-Hydroxyethyl)piperazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN1CCN([Si](C)(C)C(C)(C)C)CC1	1922.6	Semi standard non polar	33892256
N-(2-Hydroxyethyl)piperazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN1CCN([Si](C)(C)C(C)(C)C)CC1	1939.0	Standard non polar	33892256
N-(2-Hydroxyethyl)piperazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN1CCN([Si](C)(C)C(C)(C)C)CC1	2155.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f77-9100000000-f89dba51c2ba8caedac0	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(2-Hydroxyethyl)piperazine GC-MS (TBDMS_1_2) - 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 - N-(2-Hydroxyethyl)piperazine 10V, Positive-QTOF	splash10-001i-0900000000-a2851de49ef6af6dcf92	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 20V, Positive-QTOF	splash10-03ea-6900000000-ac81ad2c91ab4a2eca54	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 40V, Positive-QTOF	splash10-0006-9000000000-5e7d833b1fee4c1158b6	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 10V, Negative-QTOF	splash10-004i-2900000000-61155c3a9b4e2f54ad06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 20V, Negative-QTOF	splash10-004i-5900000000-3cb6e5ec192aab31672c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 40V, Negative-QTOF	splash10-0006-9000000000-3b447cda1afe7b69d4af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 10V, Positive-QTOF	splash10-001i-0900000000-6631bf7e0c6ab68f7ae7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 20V, Positive-QTOF	splash10-01pk-6900000000-ccb7e04c6a9bd66fd27e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 40V, Positive-QTOF	splash10-007a-9100000000-65ea3543af03a0e0787b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 10V, Negative-QTOF	splash10-004i-0900000000-cc53d5c69d4288ab3a5d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 20V, Negative-QTOF	splash10-03fr-3900000000-eeb93998dfc8d13fb9ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(2-Hydroxyethyl)piperazine 40V, Negative-QTOF	splash10-0006-9000000000-67c14b07ba5da60e8890	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)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

7394

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 N-(2-Hydroxyethyl)piperazine (HMDB0254989)

MOL for HMDB0254989 (N-(2-Hydroxyethyl)piperazine)

3D MOL for HMDB0254989 (N-(2-Hydroxyethyl)piperazine)

3D SDF for HMDB0254989 (N-(2-Hydroxyethyl)piperazine)

3D-SDF for HMDB0254989 (N-(2-Hydroxyethyl)piperazine)

PDB for HMDB0254989 (N-(2-Hydroxyethyl)piperazine)

3D PDB for HMDB0254989 (N-(2-Hydroxyethyl)piperazine)

SMILES for HMDB0254989 (N-(2-Hydroxyethyl)piperazine)

INCHI for HMDB0254989 (N-(2-Hydroxyethyl)piperazine)

Structure for HMDB0254989 (N-(2-Hydroxyethyl)piperazine)

3D Structure for HMDB0254989 (N-(2-Hydroxyethyl)piperazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra