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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:31:13 UTC

Update Date

2022-03-07 02:52:12 UTC

HMDB ID

HMDB0029571

Secondary Accession Numbers

HMDB29571

Metabolite Identification

Common Name

1,2-Dichloroethane

Description

1,2-Dichloroethane is a solvent used in food processing.The chemical compound 1,2-dichloroethane, commonly known by its old name of ethylene dichloride (EDC), is a chlorinated hydrocarbon, mainly used to produce vinyl chloride monomer (VCM, chloroethene), the major precursor for PVC production. It is a colourless liquid with a chloroform-like odour. 1,2-Dichloroethane is also used generally as an intermediate for other organic chemical compounds, and as a solvent

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2-DCE	ChEBI
1,2-Dichloraethan	ChEBI
alpha,beta-Dichloroethane	ChEBI
Aethylenchlorid	ChEBI
Aethylendichlorid	ChEBI
DCE	ChEBI
EDC	ChEBI
Ethane dichloride	ChEBI
Ethylene chloride	ChEBI
Ethylene dichloride	ChEBI
Glycol dichloride	ChEBI
a,b-Dichloroethane	Generator
Α,β-dichloroethane	Generator
-Dichloroethane	HMDB
alpha,Bet	HMDB
EDC, jmaf	HMDB
Ethylene dichloride, bsi, iso	HMDB
R 150	HMDB
S-Dichloroethane	HMDB
Ethylene dichloride, 14C-labeled	HMDB
Ethylene dichloride, 14c2-labeled	HMDB
Ethylene dichloride, 38CL-labeled	HMDB
Ethylene dichloride, ion (1+)	HMDB
Ethylene dichloride, 36CL-labeled	HMDB

Chemical Formula

C₂H₄Cl₂

Average Molecular Weight

98.959

Monoisotopic Molecular Weight

97.969005542

IUPAC Name

1,2-dichloroethane

Traditional Name

ethylene dichloride

CAS Registry Number

107-06-2

SMILES

ClCCCl

InChI Identifier

InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2

InChI Key

WSLDOOZREJYCGB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as organochlorides. Organochlorides are compounds containing a chemical bond between a carbon atom and a chlorine atom.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Organochlorides

Sub Class

Not Available

Direct Parent

Organochlorides

Alternative Parents

Substituents

Hydrocarbon derivative
Organochloride
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

chloroethanes (CHEBI:27789 )
a small molecule (12-DICHLOROETHANE )

Ontology

Physiological effect

Health effect

Observation

Circulatory system disorder

Cardiac disorder

Heart failure (HMDB: HMDB0029571)
Cardiac arrhythmia (HMDB: HMDB0029571)

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Mood disorder

Major depressive disorder (HMDB: HMDB0029571)

Digestive system disorder

Gastrointestinal disorder

Upper gastrointestinal disorder

Gastritis (HMDB: HMDB0029571)

Lower gastrointestinal disorder

Colitis (HMDB: HMDB0029571)

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029571)
Cytoplasm (HMDB: HMDB0029571)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0029571)
Inhalation (HMDB: HMDB0029571)

Enteral

Ingestion (HMDB: HMDB0029571)

Source

Exogenous

Exogenous (HMDB: HMDB0029571)

Food

Food (HMDB: HMDB0029571)

Endogenous

Endogenous (HMDB: HMDB0029571)

Process

Not Available

Role

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-35.3 °C	Not Available
Boiling Point	83.00 to 84.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	8.6 mg/mL at 25 °C	Not Available
LogP	1.48	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.94 g/L	ALOGPS
logP	1.48	ALOGPS
logP	1.5	ChemAxon
logS	-1.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	20.66 m³·mol⁻¹	ChemAxon
Polarizability	8.5 Å³	ChemAxon
Number of Rings	0	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]+	122.17	30932474
DeepCCS	[M-H]-	120.275	30932474
DeepCCS	[M-2H]-	155.607	30932474
DeepCCS	[M+Na]+	129.841	30932474
AllCCS	[M+H]+	123.9	32859911
AllCCS	[M+H-H2O]+	119.6	32859911
AllCCS	[M+NH4]+	128.0	32859911
AllCCS	[M+Na]+	129.2	32859911
AllCCS	[M-H]-	154.3	32859911
AllCCS	[M+Na-2H]-	161.1	32859911
AllCCS	[M+HCOO]-	168.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	3.69 minutes	32390414
Predicted by Siyang on May 30, 2022	15.3046 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.8 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	262.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1634.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	650.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	258.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	511.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	339.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	562.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	644.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	597.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1159.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	443.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1285.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	482.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	566.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	749.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	454.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	251.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dichloroethane	ClCCCl	1048.2	Standard polar	33892256
1,2-Dichloroethane	ClCCCl	614.0	Standard non polar	33892256
1,2-Dichloroethane	ClCCCl	618.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)	splash10-03di-9000000000-9bbb890df5219b043356	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)	splash10-03fr-9000000000-19f59c151d600b711587	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)	splash10-03dj-9000000000-cbc052552f77ec2f97a6	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)	splash10-03di-9000000000-9bbb890df5219b043356	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)	splash10-03fr-9000000000-19f59c151d600b711587	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1,2-Dichloroethane EI-B (Non-derivatized)	splash10-03dj-9000000000-cbc052552f77ec2f97a6	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Dichloroethane GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-9000000000-88cef94bf1846b5d34d9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Dichloroethane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03di-9000000000-d96c34ebc6d42291a785	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 10V, Positive-QTOF	splash10-0002-9000000000-b5b7e1770ab8a271c6d6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 20V, Positive-QTOF	splash10-0002-9000000000-fd57772305c022d82985	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 40V, Positive-QTOF	splash10-03di-9000000000-ddbe80583756fee90161	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 10V, Negative-QTOF	splash10-0002-9000000000-cb22ed7a81fc38732cd6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 20V, Negative-QTOF	splash10-03dj-9000000000-f0ecd965b1dda1f68452	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 40V, Negative-QTOF	splash10-03dj-9000000000-1fe65ee899de77eb1cba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 10V, Positive-QTOF	splash10-03di-9000000000-49da63999fce36878c51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 20V, Positive-QTOF	splash10-03di-9000000000-49da63999fce36878c51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 40V, Positive-QTOF	splash10-03di-9000000000-49da63999fce36878c51	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 10V, Negative-QTOF	splash10-0002-9000000000-ca3fe037ee604d0d2b72	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 20V, Negative-QTOF	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dichloroethane 40V, Negative-QTOF	splash10-001i-9000000000-104d63097edfa448f7a8	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB03733

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB000726

KNApSAcK ID

Not Available

Chemspider ID

13837650

KEGG Compound ID

C06752

BioCyc ID

12-DICHLOROETHANE

BiGG ID

Not Available

Wikipedia Link

1,2-Dichloroethane

METLIN ID

Not Available

PubChem Compound

PDB ID

DCE

ChEBI ID

27789

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1145471

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

De Wildeman S, Neumann A, Diekert G, Verstraete W: Growth-substrate dependent dechlorination of 1,2-dichloroethane by a homoacetogenic bacterium. Biodegradation. 2003 Aug;14(4):241-7. [PubMed:12948054 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,2-Dichloroethane (HMDB0029571)

MOL for HMDB0029571 (1,2-Dichloroethane)

3D MOL for HMDB0029571 (1,2-Dichloroethane)

3D SDF for HMDB0029571 (1,2-Dichloroethane)

3D-SDF for HMDB0029571 (1,2-Dichloroethane)

PDB for HMDB0029571 (1,2-Dichloroethane)

3D PDB for HMDB0029571 (1,2-Dichloroethane)

SMILES for HMDB0029571 (1,2-Dichloroethane)

INCHI for HMDB0029571 (1,2-Dichloroethane)

Structure for HMDB0029571 (1,2-Dichloroethane)

3D Structure for HMDB0029571 (1,2-Dichloroethane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra