Tìm theo
Dichloroacetic Acid
Các tên gọi khác (2) :
  • DCA
  • dichloroacetate
Thuốc Gốc
Small Molecule
CAS: 79-43-6
CTHH: C2H2Cl2O2
PTK: 128.942
Dichloroacetic acid, often abbreviated DCA, is an acid analogue of acetic acid in which two of the three hydrogen atoms of the methyl group have been replaced by chlorine atoms. The salts and esters of dichloroacetic acid are called dichloroacetates. Salts of DCA are used as drugs since they inhibit the enzyme pyruvate dehydrogenase kinase. Early reports of its activity against brain cancer cells led patients to treat themselves with DCA, which is commercially available in non-pharmaceutical grade. A phase 1 study in 5 patients concluded that DCA was safe, but wasn't designed to establish effectiveness.
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C2H2Cl2O2
Phân tử khối
128.942
Monoisotopic mass
127.943184722
InChI
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChI Key
InChIKey=JXTHNDFMNIQAHM-UHFFFAOYSA-N
IUPAC Name
2,2-dichloroacetic acid
Traditional IUPAC Name
dichloroacetic acid
SMILES
OC(=O)C(Cl)Cl
Độ tan chảy
13.5 °C
Độ sôi
194 °C
Độ hòa tan
1E+006 mg/L (at 20 °C)
logP
0.92
logS
-0.25
pKa (strongest acidic)
2.3
PSA
37.3 Å2
Refractivity
22.62 m3·mol-1
Polarizability
9.32 Å3
Rotatable Bond Count
1
H Bond Acceptor Count
2
H Bond Donor Count
1
Physiological Charge
-1
Number of Rings
0
Bioavailability
1
Rule of Five
true
pKa
1.26
Độc Tính : ORAL (LD50): Acute: 2820 mg/kg [Rat]; DERMAL (LD50): Acute: 510 mg/kg [Rabbit]
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08809
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C11149
PharmGKB
http://www.pharmgkb.org/drug/PA165947835
Wikipedia
http://en.wikipedia.org/wiki/Dichloroacetic_acid
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