Trichloroacetic acidProduct ingredient for Trichloroacetate

Name
Trichloroacetic acid
Drug Entry
Trichloroacetate

Trichloroacetate, or trichloroacetic acid, is a strong acid prepared by the reaction of chlorine with acetic acid in the presence of a suitable catalyst. In clinical chemistry and biochemistry, it is used as a precipitant of macromolecules including proteins, DNA and RNA. Trichloroacetate is also found in cosmetic treatments and topical formulations as a cauterant, which removes condyloma or warts on the skin.

Accession Number
DBSALT001528
Structure
Synonyms
Not Available
UNII
5V2JDO056X
CAS Number
76-03-9
Weight
Average: 163.387
Monoisotopic: 161.904212397
Chemical Formula
C2HCl3O2
InChI Key
YNJBWRMUSHSURL-UHFFFAOYSA-N
InChI
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
IUPAC Name
trichloroacetic acid
SMILES
OC(=O)C(Cl)(Cl)Cl
Human Metabolome Database
HMDB0042048
KEGG Compound
C11150
ChemSpider
10772050
ChEBI
30956
ChEMBL
CHEMBL14053
ZINC
ZINC000003791092
Wikipedia
Trichloroacetic_acid
Predicted Properties
PropertyValueSource
Water Solubility2.12 mg/mLALOGPS
logP1.17ALOGPS
logP1.53ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)1.72ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.16 m3·mol-1ChemAxon
Polarizability11.32 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon