MiMeDB: Showing metabocard for 2,2-Dichloroacetaldehyde (MMDBc0032842)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 22:01:52 UTC

Update Date

2022-08-31 21:44:19 UTC

Metabolite ID

MMDBc0032842

Metabolite Identification

Common Name

2,2-Dichloroacetaldehyde

Description

2,2-dichloroacetaldehyde is a member of the chemical class known as Organochlorides. These are organic compounds containing a chlorine atom. N2,3-Ethenoguanine (epsilon G) is a product of vinyl chloride reaction with DNA in vivo and of its ultimate meta

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Molecular Formula

C₂H₃Cl₃

Average Mass

133.404

Monoisotopic Mass

131.930033217

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

79-02-7

SMILES

Not Available

InChI Identifier

InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2

InChI Key

UBOXGVDOUJQMTN-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Not Available

Spectra

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Not Available

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces

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

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

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	1	Human	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB
Human Blood	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	31557052

External Links

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 2,2-Dichloroacetaldehyde (MMDBc0032842)

MOL for #<Metabolite:0x00007f12410e4480>

3D MOL for #<Metabolite:0x00007f12410e4480>

3D SDF for #<Metabolite:0x00007f12410e4480>

3D-SDF for #<Metabolite:0x00007f12410e4480>

PDB for #<Metabolite:0x00007f12410e4480>

3D PDB for #<Metabolite:0x00007f12410e4480>

SMILES for #<Metabolite:0x00007f12410e4480>

INCHI for #<Metabolite:0x00007f12410e4480>

Structure for #<Metabolite:0x00007f12410e4480>

3D Structure for #<Metabolite:0x00007f12410e4480>