RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0042952
RefMet name	Chloroacetaldehyde
Systematic name	chloroacetaldehyde
Synonyms	PubChem Synonyms
Exact mass	77.987243 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C2H3ClO	View other entries in RefMet with this formula
Molecular descriptors
Molfile	51492 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2
InChIKey	QSKPIOLLBIHNAC-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C(C=O)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organohalogen compounds
Main Class	Organohalogen compounds
Sub Class	Organochlorides
Distribution of Chloroacetaldehyde in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Chloroacetaldehyde
External Links
Pubchem CID	33
ChEBI ID	27871
KEGG ID	C06754
HMDB ID	HMDB0013860
MetaCyc ID	CHLOROACETALDEHYDE
EPA CompTox	DTXCID60292
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Chloroacetaldehyde

Rxn ID	KEGG Reaction	Enzyme
R05286	Chloroacetaldehyde + NAD+ + H2O <=> Chloroacetic acid + NADH + H+	Chloroacetaldehyde:NAD+ oxidoreductase

Table of KEGG human pathways containing Chloroacetaldehyde

Pathway ID	Human Pathway	# of reactions
hsa00982	Drug metabolism - cytochrome P450	1
hsa01100	Metabolic pathways	1