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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:40:55 UTC

Update Date

2021-09-26 23:03:19 UTC

HMDB ID

HMDB0251344

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dihydroxyethyldithiocarbamate

Description

Dihydroxyethyldithiocarbamate, also known as diethanolamine dithiocarbamic acid, belongs to the class of organic compounds known as alkanolamines. These are organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone. Based on a literature review a significant number of articles have been published on Dihydroxyethyldithiocarbamate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dihydroxyethyldithiocarbamate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dihydroxyethyldithiocarbamate 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
Dihydroxyethyldithiocarbamic acid	Generator
2-[(2-Hydroxyethyl)[sulphanyl(carbonothioyl)]amino]ethan-1-ol	HMDB
Diethanolamine dithiocarbamic acid	HMDB
Dihydroxyethyldithiocarbamate monoammonium salt	HMDB
Dihydroxyethyldithiocarbamate monopotassium salt	HMDB
Sodium bis(hydroxyethyl)dithiocarbamate	HMDB
Sodium diethanolamine dithiocarbamate	HMDB

Chemical Formula

C₅H₁₁NO₂S₂

Average Molecular Weight

181.27

Monoisotopic Molecular Weight

181.023120946

IUPAC Name

2-[(2-hydroxyethyl)[sulfanyl(carbonothioyl)]amino]ethan-1-ol

Traditional Name

2-[(2-hydroxyethyl)[sulfanyl(carbonothioyl)]amino]ethanol

CAS Registry Number

Not Available

SMILES

OCCN(CCO)C(S)=S

InChI Identifier

InChI=1S/C5H11NO2S2/c7-3-1-6(2-4-8)5(9)10/h7-8H,1-4H2,(H,9,10)

InChI Key

PCBLZWZCGNKODY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanolamines. These are organic compounds that carry a hydroxy and an amino functional groups on an alkane backbone.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Alkanolamines

Alternative Parents

Substituents

Alkanolamine
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organosulfur compound
Organooxygen compound
Alcohol
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	0.51	ALOGPS
logP	-0.086	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	1.99	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	43.7 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	48.1 m³·mol⁻¹	ChemAxon
Polarizability	18.16 Å³	ChemAxon
Number of Rings	0	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
DeepCCS	[M+H]+	137.922	30932474
DeepCCS	[M-H]-	135.754	30932474
DeepCCS	[M-2H]-	171.985	30932474
DeepCCS	[M+Na]+	146.904	30932474
AllCCS	[M+H]+	137.9	32859911
AllCCS	[M+H-H2O]+	134.3	32859911
AllCCS	[M+NH4]+	141.2	32859911
AllCCS	[M+Na]+	142.2	32859911
AllCCS	[M-H]-	137.9	32859911
AllCCS	[M+Na-2H]-	140.5	32859911
AllCCS	[M+HCOO]-	143.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydroxyethyldithiocarbamate	OCCN(CCO)C(S)=S	3013.0	Standard polar	33892256
Dihydroxyethyldithiocarbamate	OCCN(CCO)C(S)=S	1728.1	Standard non polar	33892256
Dihydroxyethyldithiocarbamate	OCCN(CCO)C(S)=S	2047.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydroxyethyldithiocarbamate,3TMS,isomer #1	C[Si](C)(C)OCCN(CCO[Si](C)(C)C)C(=S)S[Si](C)(C)C	1918.4	Semi standard non polar	33892256
Dihydroxyethyldithiocarbamate,3TMS,isomer #1	C[Si](C)(C)OCCN(CCO[Si](C)(C)C)C(=S)S[Si](C)(C)C	1963.2	Standard non polar	33892256
Dihydroxyethyldithiocarbamate,3TMS,isomer #1	C[Si](C)(C)OCCN(CCO[Si](C)(C)C)C(=S)S[Si](C)(C)C	2177.4	Standard polar	33892256
Dihydroxyethyldithiocarbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)C(=S)S[Si](C)(C)C(C)(C)C	2605.1	Semi standard non polar	33892256
Dihydroxyethyldithiocarbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)C(=S)S[Si](C)(C)C(C)(C)C	2604.1	Standard non polar	33892256
Dihydroxyethyldithiocarbamate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCN(CCO[Si](C)(C)C(C)(C)C)C(=S)S[Si](C)(C)C(C)(C)C	2494.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyethyldithiocarbamate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-8900000000-5cc305ff6b481770e111	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyethyldithiocarbamate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyethyldithiocarbamate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyethyldithiocarbamate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyethyldithiocarbamate GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyethyldithiocarbamate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyethyldithiocarbamate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyethyldithiocarbamate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyethyldithiocarbamate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydroxyethyldithiocarbamate GC-MS (TBDMS_2_2) - 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 - Dihydroxyethyldithiocarbamate 10V, Positive-QTOF	splash10-000t-0900000000-f0dc37b19c2bba7af9fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyethyldithiocarbamate 20V, Positive-QTOF	splash10-0udj-0900000000-80f5554a744838982f8b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyethyldithiocarbamate 40V, Positive-QTOF	splash10-004j-9100000000-009033420e66c62b6178	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyethyldithiocarbamate 10V, Negative-QTOF	splash10-0ufs-0900000000-a44f8dbe60264b66d3a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyethyldithiocarbamate 20V, Negative-QTOF	splash10-004i-9200000000-e1d97b102dce02dc31c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydroxyethyldithiocarbamate 40V, Negative-QTOF	splash10-004i-9000000000-8137fa596dc94a01a293	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	¹³C NMR Spectrum (1D, 200 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, 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	¹³C NMR Spectrum (1D, 400 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, 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	¹H NMR Spectrum (1D, 600 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, 700 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	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

29733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

32064

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 Dihydroxyethyldithiocarbamate (HMDB0251344)

MOL for HMDB0251344 (Dihydroxyethyldithiocarbamate)

3D MOL for HMDB0251344 (Dihydroxyethyldithiocarbamate)

3D SDF for HMDB0251344 (Dihydroxyethyldithiocarbamate)

3D-SDF for HMDB0251344 (Dihydroxyethyldithiocarbamate)

PDB for HMDB0251344 (Dihydroxyethyldithiocarbamate)

3D PDB for HMDB0251344 (Dihydroxyethyldithiocarbamate)

SMILES for HMDB0251344 (Dihydroxyethyldithiocarbamate)

INCHI for HMDB0251344 (Dihydroxyethyldithiocarbamate)

Structure for HMDB0251344 (Dihydroxyethyldithiocarbamate)

3D Structure for HMDB0251344 (Dihydroxyethyldithiocarbamate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra