Dichloroacetate (CED0003398)

Record Information

Version

1.0

Creation Date

2026-04-05 15:22:42 UTC

Update Date

2026-04-05 15:22:42 UTC

SynCED ID

CED0003398

Secondary Accession Numbers

CHEM104283

Identification

Common Name

Dichloroacetate

Class

Small Molecule

Description

Dichloroacetate belongs to the alpha-halocarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. It has the formula C2HCl2O2 and an average molecular weight of 127.93 g/mol. This compound is classified under the superclass of organic acids and derivatives.

Contaminant Type

Human Neurotoxin

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂HCl₂O₂

Average Molecular Mass

127.930 g/mol

Monoisotopic Mass

126.936 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

[O-]C(=O)C(Cl)Cl

InChI Identifier

InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)/p-1

InChI Key

JXTHNDFMNIQAHM-UHFFFAOYSA-M

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

carcinogenic agent (PMC2630226 )?A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.
agonist (PMC8625315 , PMC12072030 )?
drug (PMC8092247 )?
inhibitor (PMC9910008 , PMC10058689 )?
antineoplastic agent (PMC9709920 )?

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
468.0 Log mg/kg [260:830]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
inflammation	Associated With?	Not Available	Not Available	PMC13299190
colorectal cancer	Associated With?	Not Available	A large intestine cancer that is located in the colon and/or located in the rectum. (DO)	PMC12072030
ischemic stroke	Associated With?	Not Available	Not Available	PMC7399932
glioblastoma	Has Therapeutic Effect On	Not Available	A type of brain tumor characterized by its aggressiveness and believed to originate from astrocytes.	PMC8268701
Fibrosis	Elevated in Blood In	increase	Not Available	PMC8625315

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000050	Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.	Aquatic systems & sediments	PMC6944067
CEDs000116	Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.	Drinking water & water supply	PMC8092247
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs02243	Drinking Water Systems	Drinking water & water supply	PMC8092247
CEDs02344	Marine	Aquatic systems & sediments	PMC8092247
CEDs02611	Rainwater	Air, dust & atmospheric transport	PMC8092247
CEDs02702	Fog Water	Air, dust & atmospheric transport	PMC8092247
CEDs03211	Polyester Fabrics	Textiles, leather & furnishings	PMC4014494

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	3-isopropylmalate dehydrogenase	Q5SIY4	Thermus thermophilus	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.292 Low confidence Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Retinal dehydrogenase 2	O93344	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.304 Statistical Significance 6.00e-05 Supporting Reference Compounds 2 E-value 0.467095
Click to view 3D structure	N-acetylaspartylglutamate synthase A	Q8IXN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.185 Low confidence Statistical Significance 0.0068 Supporting Reference Compounds 1 E-value 52.6261
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.182 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 2 E-value 19.1509
Click to view 3D structure	Free fatty acid receptor 3	B2GV46	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.278 Low confidence Statistical Significance 6.80e-04 Supporting Reference Compounds 2 E-value 5.29375
Click to view 3D structure	Maleylacetoacetate isomerase	O43708	Humans	Known	Not Available
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.231 Low confidence Statistical Significance 0.8921 Supporting Reference Compounds 372 E-value 6944.62
Click to view 3D structure	Gamma-glutamyl hydrolase	Q92820	Humans	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.156 Low confidence Statistical Significance 0.0146 Supporting Reference Compounds 1 E-value 113.66
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Known	Not Available
Click to view 3D structure	Carnitine O-palmitoyltransferase 2, mitochondrial	P23786	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.222 Low confidence Statistical Significance 0.453 Supporting Reference Compounds 14 E-value 3526.49
Click to view 3D structure	Glutamate transporter homolog	O59010	Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.174 Low confidence Statistical Significance 0.0173 Supporting Reference Compounds 3 E-value 134.913
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.154 Low confidence Statistical Significance 0.0105 Supporting Reference Compounds 1 E-value 81.4303
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.16 Low confidence Statistical Significance 0.0068 Supporting Reference Compounds 2 E-value 52.9375
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.174 Low confidence Statistical Significance 0.9547 Supporting Reference Compounds 407 E-value 7431.95
Click to view 3D structure	Type IV secretion-like conjugative transfer relaxase protein TraI	B1LRJ1	Escherichia coli (strain SMS-3-5 / SECEC)	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.15 Low confidence Statistical Significance 5.70e-04 Supporting Reference Compounds 1 E-value 4.43741
Click to view 3D structure	Fumarate hydratase, mitochondrial	P10173	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.15 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.79696
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.16 Low confidence Statistical Significance 0.8946 Supporting Reference Compounds 85 E-value 6964.39
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.19 Low confidence Statistical Significance 0.0227 Supporting Reference Compounds 9 E-value 176.951
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.16 Low confidence Statistical Significance 0.8184 Supporting Reference Compounds 53 E-value 6371.26
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.16 Low confidence Statistical Significance 0.6761 Supporting Reference Compounds 39 E-value 5263.77
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.16 Low confidence Statistical Significance 0.714 Supporting Reference Compounds 39 E-value 5558.12
Click to view 3D structure	Fructose-bisphosphate aldolase class 2	P0AB71	Escherichia coli (strain K12)	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.148 Low confidence Statistical Significance 0.0077 Supporting Reference Compounds 1 E-value 59.7104
Click to view 3D structure	3-ketoacyl-CoA synthase 20	Q9FG87	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.148 Applicability Domain 0.148 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.71911
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.16 Low confidence Statistical Significance 0.3194 Supporting Reference Compounds 13 E-value 2486.5
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.16 Low confidence Statistical Significance 0.6305 Supporting Reference Compounds 38 E-value 4908.39
Click to view 3D structure	Metabotropic glutamate receptor 8	P70579	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.16 Low confidence Statistical Significance 0.5293 Supporting Reference Compounds 28 E-value 4120.95
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.16 Low confidence Statistical Significance 0.399 Supporting Reference Compounds 24 E-value 3106.18