Trichloroacetic acid (Compound)

Go to Compound classification

ID	897
Name	Trichloroacetic acid
Synonyms	TCA; TCAA
Structure	MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure Structure for EE000897 (Trichloroacetic acid) 3D Structure for EE000897 (Trichloroacetic acid) 6421 -OEChem-10211911263D 8 7 0 0 0 0 0 0 0999 V2000 1.2231 -1.6658 0.0361 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 0.8235 -1.4563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 0.8956 1.4458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 1.1525 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6008 -1.1096 0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 -0.0121 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9324 -0.0842 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 1.1053 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6421 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.29 2 -0.29 3 -0.29 4 -0.65 5 -0.57 6 0.93 7 0.66 8 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 4 acceptor 1 5 acceptor 3 4 5 7 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000191500000001 > <PUBCHEM_MMFF94_ENERGY> 9.3639 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.283 > <PUBCHEM_SHAPE_FINGERPRINT> 137420 1 9306647462905332862 21040471 1 18338234860603125933 24536 1 18113050554096902647 29004967 10 17244449407716855914 5084963 1 17128433622220799512 5943 1 11773545694231406346 > <PUBCHEM_SHAPE_MULTIPOLES> 137.93 1.92 1.57 1.29 0.65 0.51 -0.02 0.11 -0.04 -0.29 0.05 -0.7 -0.6 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 235.443 > <PUBCHEM_SHAPE_VOLUME> 93.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Description
Classification	Compounds > Chemical entities > Organic compounds > Organic acids and derivatives > Carboxylic acids and derivatives > Alpha-halocarboxylic acids and derivatives > Alpha-halocarboxylic acids
CAS number	76-03-9
PubChem ID	6421
ChEBI ID	30956
FooDB ID
HMDB ID	HMDB0042048

Chemical data

MolDBi data

IUPAC Name	trichloroacetic acid
Traditional IUPAC Name	trichloroacetic acid
Formula	C2HCl3O2
InChI	InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
InChI Key	YNJBWRMUSHSURL-UHFFFAOYSA-N
Molecular weight	163.387
Exact mass	161.904212397
SMILES	OC(=O)C(Cl)(Cl)Cl

ClassyFire Taxonomy

Description	belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
Kingdom	Organic compounds
Super Class	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Sub Class	Alpha-halocarboxylic acids and derivatives
Direct Parent	Alpha-halocarboxylic acids
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides

Publications with Trichloroacetic acid

ID	Title	First author	Authors	Year	Journal	Volume	Issue	Pages	PubMed ID	DOI	Study design	No. of Biomarkers	No. of Intake values	No. of Concentration values	No. of Reproducibility values	No. of Correlation values	No. of Metabolomic associations	No. of Microbiota associations	No. of Cancer associations

Biomarker data

Measurements of Trichloroacetic acid in biospecimens

Concentration values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Reproducibility values

ID	Excretion ID	Subject group	Population	Country	Cohort	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Arithmetic mean	Geometric mean	Median	Unit	Adjusted on	Reproducibility size	ICC	ICC 95% CI lower	ICC 95% CI upper	CV% WS	CV% BS	VAR WS	VAR BS	Publication

Associations of Trichloroacetic acid with exposures

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication

Metabolomic associations

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	Intake Assessment method	Intake	Intervention dose	Biospecimen	Analytical method	Biomarker	Structural identification	Feature selection	Area under curve	Sensitivity	Specificity	PLS-DA VIP	Beta coefficient	Beta coefficient p-value	ANOVA p-value	Publication

Microbiota associations

ID	Biomarker	Experimental evidence	Organism	Biospecimen	Antibiotic	Bacterial source	Substrate	Publication

Associations of Trichloroacetic acid with cancer risk

Cancer associations

ID	Excretion ID	Subject group	Population	Country	Cohort	No. of subjects	No. of cases	No. of controls	Biospecimen	Analytical method	Biomarker	Biomarker detail	Cancer	Study design	Publication

Exposure data

Measurements of Trichloroacetic acid exposures in populations

Intake values

ID	Parent ID	Depth	Subject group	Population	Country	Cohort	Intake Time definition	Intake assessment tool	Intake food coverage	Intake time coverage	Intake Assessment method	Intake	Intake detail	Food description	Supplement intakes included?	Measurement size	Detected (nb)	Detected (%)	Detected only?	Arithmethic mean	Arithmethic SD	Geometric mean	Geometric SD	Min	Min (detected)	Percentile_05	Percentile_10	Percentile_25	Median	Percentile_75	Percentile_90	Percentile_95	Max	Interquartile range	Mean 95% CI lower	Mean 95% CI upper	GMean 95% CI lower	GMean 95% CI upper	Unit	Converted arithmetic mean	Converted geometric mean	Converted median	Converted unit	Adjustment type	Adjusted on	Regressed on	Expressed as	Publication

Associations of Trichloroacetic acid exposures with biomarkers

Correlation values

ID	Intake ID	Excretion ID	Subject group	Population	Country	Cohort	Intake Time definition	Intake Assessment method	Intake	Intake detail	Supplement intakes included?	Intake Arithmetic mean	Intake Geometric mean	Intake Median	Intake Unit	Intake Adjusted on	Biomarker Time definition	Biospecimen	Analytical method	Biomarker	Biomarker detail	Biomarker Arithmetic mean	Biomarker Geometric mean	Biomarker Median	Biomarker Unit	Biomarker Adjusted on	Correlation size	Correlation type	Correlation value	Correlation 95% CI lower	Correlation 95% CI upper	Correlation p-value	Significant?	Measurement adjustment	Deattenuated?	Covariates	Publication