Dibromoacetic 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	7a3e30f8-dd74-465a-80ac-ec54b8e2a7d9
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Alpha-halocarboxylic acids and derivatives > Alpha-halocarboxylic acids
IUPAC Name	2,2-dibromoacetic acid
SMILES (Canonical)	C(C(=O)O)(Br)Br
SMILES (Isomeric)	C(C(=O)O)(Br)Br
InChI	InChI=1S/C2H2Br2O2/c3-1(4)2(5)6/h1H,(H,5,6)
InChI Key	SIEILFNCEFEENQ-UHFFFAOYSA-N
Popularity	311 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂H₂Br₂O₂
Molecular Weight	217.84 g/mol
Exact Mass	217.84011 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	1.50
Atomic LogP (AlogP)	1.19
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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631-64-1

2,2-dibromoacetic acid

Acetic acid, dibromo-

Dibromoacetate

Dibromoaceticacid

2,2-dibromoethanoic acid

Dibromoethanoic acid

DBAA

CCRIS 7636

EINECS 211-165-5

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	+	0.9921	99.21%
Caco-2	-	0.7664	76.64%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6611	66.11%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9612	96.12%
OATP1B3 inhibitior	+	0.9545	95.45%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9570	95.70%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.9977	99.77%
CYP3A4 substrate	-	0.8209	82.09%
CYP2C9 substrate	+	0.6092	60.92%
CYP2D6 substrate	-	0.8794	87.94%
CYP3A4 inhibition	-	0.9491	94.91%
CYP2C9 inhibition	-	0.8986	89.86%
CYP2C19 inhibition	-	0.9430	94.30%
CYP2D6 inhibition	-	0.9485	94.85%
CYP1A2 inhibition	-	0.7560	75.60%
CYP2C8 inhibition	-	0.9984	99.84%
CYP inhibitory promiscuity	-	0.9913	99.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6880	68.80%
Carcinogenicity (trinary)	Non-required	0.5950	59.50%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9630	96.30%
Skin irritation	+	0.9473	94.73%
Skin corrosion	+	0.9863	98.63%
Ames mutagenesis	+	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8745	87.45%
Micronuclear	-	0.5726	57.26%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	+	0.4924	49.24%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5620	56.20%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.5514	55.14%
Acute Oral Toxicity (c)	III	0.8710	87.10%
Estrogen receptor binding	-	0.9095	90.95%
Androgen receptor binding	-	0.9319	93.19%
Thyroid receptor binding	-	0.8413	84.13%
Glucocorticoid receptor binding	-	0.9117	91.17%
Aromatase binding	-	0.9142	91.42%
PPAR gamma	-	0.8028	80.28%
Honey bee toxicity	-	0.9116	91.16%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	-	0.4152	41.52%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	44668.4 nM	Potency	via CMAUP
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	35481.3 nM	Potency	via CMAUP
CHEMBL1947	P10828	Thyroid hormone receptor beta-1	39810.7 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	81.11%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.02%	93.56%

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