Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2235)
Drug Name
Chloroacetic acid
Synonyms
Acide chloracetique; Acide chloracetique [French]; Acide chloroacetique; Acide monochloracetique; Acidomonocloroacetico; Chloracetic acid; Chloroacetic; Chloroacetic acid [BSI:ISO]; Chloroacetic acid, solid; Chloroethanoic acid; Kyselina chloroctova; Monochloorazijnzuur; Monochloorazijnzuur [Dutch]; Monochloracetic acid; Monochloressigsaeure; Monochloroacetic acid; Monochloroethanoic acid; chloroacetic acid; .alpha.-Chloroacetic acid; 2-chloro-acetic acid; 2-chloroacetic acid; Acetic acid, chloro-
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 94.5 Topological Polar Surface Area 37.3
Heavy Atom Count 5 Rotatable Bond Count 1
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
300
ChEBI ID
CHEBI:27869
CAS Number
79-11-8
Formula
C2H3ClO2
Canonical SMILES
C(C(=O)O)Cl
InChI
1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
InChIKey
FOCAUTSVDIKZOP-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
SCMC DM004621
1080
Unclear 1 [3]
TDGA DM004622
31277
Unclear 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005799 Chloroacetic acid S-carboxymethylcysteine Unclear Unclear [3]
MR005800 S-carboxymethylcysteine Thiodiacetic acid Unclear Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Unclear metabolic mechanism (DME-unclear) DME1264 Enterococcus malodoratus Not Available Not Available [2]
References
1 Chloroacetic acid triggers apoptosis in neuronal cells via a reactive oxygen species-induced endoplasmic reticulum stress signaling pathway. Chem Biol Interact. 2015 Jan 5;225:1-12.
2 Metabolism, microflora effects, and genotoxicity in haloacetic acid-treated cultures of rat cecal microbiota. Toxicol Sci. 2001 Apr;60(2):232-41.
3 Hazardous Substances Data Bank (HSDB):Choroacetic acid

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