Dichloroacetic Acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	ea161c82-9768-4c39-9c1c-9491c0e12e8a
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Alpha-halocarboxylic acids and derivatives > Alpha-halocarboxylic acids
IUPAC Name	2,2-dichloroacetic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChI Key	JXTHNDFMNIQAHM-UHFFFAOYSA-N
Popularity	3,283 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂H₂Cl₂O₂
Molecular Weight	128.94 g/mol
Exact Mass	127.9431847 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	0.90
Atomic LogP (AlogP)	0.87
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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79-43-6

2,2-Dichloroacetic acid

Dichloracetic acid

Acetic acid, dichloro-

Dichloroethanoic acid

Urner's liquid

Dichlorethanoic acid

Bichloracetic acid

Bichloroacetic Acid

DCA (acid)

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	-	0.7419	74.19%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7673	76.73%
OATP2B1 inhibitior	-	0.8604	86.04%
OATP1B1 inhibitior	+	0.9666	96.66%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9381	93.81%
P-glycoprotein inhibitior	-	0.9864	98.64%
P-glycoprotein substrate	-	0.9976	99.76%
CYP3A4 substrate	-	0.8105	81.05%
CYP2C9 substrate	-	0.5862	58.62%
CYP2D6 substrate	-	0.8859	88.59%
CYP3A4 inhibition	-	0.9544	95.44%
CYP2C9 inhibition	-	0.8954	89.54%
CYP2C19 inhibition	-	0.9162	91.62%
CYP2D6 inhibition	-	0.9359	93.59%
CYP1A2 inhibition	-	0.7252	72.52%
CYP2C8 inhibition	-	0.9948	99.48%
CYP inhibitory promiscuity	-	0.9909	99.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7403	74.03%
Carcinogenicity (trinary)	Non-required	0.7002	70.02%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9051	90.51%
Skin irritation	+	0.9523	95.23%
Skin corrosion	+	0.9965	99.65%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8334	83.34%
Micronuclear	-	0.7126	71.26%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	-	0.5345	53.45%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.6678	66.78%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5865	58.65%
Acute Oral Toxicity (c)	III	0.8557	85.57%
Estrogen receptor binding	-	0.8507	85.07%
Androgen receptor binding	-	0.8960	89.60%
Thyroid receptor binding	-	0.8015	80.15%
Glucocorticoid receptor binding	-	0.8659	86.59%
Aromatase binding	-	0.8645	86.45%
PPAR gamma	-	0.7800	78.00%
Honey bee toxicity	-	0.7540	75.40%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	-	0.4481	44.81%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	70.8 nM 70.8 nM	Potency Potency	via CMAUP via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	87.54%	83.82%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Ainsliaea dissecta

Platycarphella carlinoides

Pulicaria dysenterica

Uncaria homomalla