MiMeDB: Showing metabocard for 1,2-dichloroethane (MMDBc0054134)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-05 22:54:37 UTC

Update Date

2022-09-01 02:27:29 UTC

Metabolite ID

MMDBc0054134

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

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

Molecular Formula

C₂H₄Cl₂

Average Mass

98.959

Monoisotopic Mass

97.969005542

IUPAC Name

1,2-dichloroethane

Traditional Name

ethylene dichloride

CAS Registry Number

Not Available

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-9000000000-9bbb890df5219b043356	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03fr-9000000000-19f59c151d600b711587	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03dj-9000000000-cbc052552f77ec2f97a6	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03di-9000000000-9bbb890df5219b043356	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03fr-9000000000-19f59c151d600b711587	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-03dj-9000000000-cbc052552f77ec2f97a6	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dj-9000000000-88cef94bf1846b5d34d9	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-b5b7e1770ab8a271c6d6	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-fd57772305c022d82985	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-ddbe80583756fee90161	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-cb22ed7a81fc38732cd6	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-9000000000-f0ecd965b1dda1f68452	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dj-9000000000-1fe65ee899de77eb1cba	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9000000000-49da63999fce36878c51	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9000000000-49da63999fce36878c51	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-49da63999fce36878c51	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-ca3fe037ee604d0d2b72	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-c2fa753da65a4bac80a1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-104d63097edfa448f7a8	2021-09-22	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-03di-9000000000-d96c34ebc6d42291a785	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-30	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0014519	1,2-dichloroethane	2-chloroethanol	Haloalkane dehalogenase	Dehalogenation	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	2

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0029571

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

References

Synthesis Reference

Not Available

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. doi: 10.1023/a:1024781722670. [PubMed:12948054 ]
Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..

Showing metabocard for 1,2-dichloroethane (MMDBc0054134)

MOL for #<Metabolite:0x00007f5a308faef8>

3D MOL for #<Metabolite:0x00007f5a308faef8>

3D SDF for #<Metabolite:0x00007f5a308faef8>

3D-SDF for #<Metabolite:0x00007f5a308faef8>

PDB for #<Metabolite:0x00007f5a308faef8>

3D PDB for #<Metabolite:0x00007f5a308faef8>

SMILES for #<Metabolite:0x00007f5a308faef8>

INCHI for #<Metabolite:0x00007f5a308faef8>

Structure for #<Metabolite:0x00007f5a308faef8>

3D Structure for #<Metabolite:0x00007f5a308faef8>