Details of the Drug

General Information of Drug (ID: DM2EO5M)

Drug Name
CPC-211
Synonyms
Dichloracetate; Dichloroacetate; Dichloroacetate ion; Dichloroacetic acid ion(1-); LS-11597; STL483470; 13425-80-4; 2,2-bis(chloranyl)ethanoate; 2,2-dichloroacetate; 2q8h; 68626-EP2292227A2; 68626-EP2292628A2; 68626-EP2298776A1; 68626-EP2308861A1; 68626-EP2374454A1; A839686; ACETIC ACID, DICHLORO-, ION(1-); Acetic acid,2,2-dichloro-, ion(1-); BRN 3903873; CHEBI:28240; CTK4B9070; DCA; DTXSID40158610; GTPL4518; NCGC00241105-01
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 127.93
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C2HCl2O2-
IUPAC Name
2,2-dichloroacetate
Canonical SMILES
C(C(=O)[O-])(Cl)Cl
InChI
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1
InChIKey
JXTHNDFMNIQAHM-UHFFFAOYSA-M
Cross-matching ID
PubChem CID
25975
ChEBI ID
CHEMBL28240
CAS Number
13425-80-4
INTEDE ID
DR2512
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Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Glutathione S-transferase zeta-1 (GSTZ1)
Main DME 		DEQPEMB MAAI_HUMAN Substrate [1]
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References

1 Personalized dosing of dichloroacetate using GSTZ1 clinical genotyping assay. Genet Test Mol Biomarkers. 2018 Apr;22(4):266-269.