Dichloroacetamide

Details

• Internal ID: 3bb2ab5b-f4be-4263-8fa8-c8f9e78c8c58
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides
• IUPAC Name: 2,2-dichloroacetamide
• InChI: InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)
• InChI Key: WCGGWVOVFQNRRS-UHFFFAOYSA-N
• Popularity: 187 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂H₃Cl₂NO
• Molecular Weight: 127.95 g/mol
• Exact Mass: 126.9591691 g/mol
• Topological Polar Surface Area (TPSA): 43.10 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.28
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• Dichloroacetamide
• 683-72-7
• Acetamide, 2,2-dichloro-
• ACETAMIDE, DICHLORO-
• 2,2-Dichloro-acetamide
• CHEMBL156653
• I202LTA03D
• DTXSID8021561
• MFCD00008015
• NSC-402025
• 2,2'-Dichloroacetamide
• EINECS 211-674-2
• NSC 402025
• BRN 1743236
• UNII-I202LTA03D
• AI3-60126
• WLN: GNGV1
• SCHEMBL44759
• 4-02-00-00505 (Beilstein Handbook Reference)
• DTXCID301561
• STR00269
• Tox21_200050
• BDBM50226208
• NSC402025
• AKOS005715852
• NCGC00248506-01
• NCGC00257604-01
• CAS-683-72-7
• SY049540
• CS-0149993
• D0306
• FT-0609209
• FT-0626986
• EN300-66582
• D89626
• A836121
• Q5272474
• W-104675

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	-	0.5852	58.52%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8714	87.14%
Subcellular localzation	Lysosomes	0.5995	59.95%
OATP2B1 inhibitior	-	0.8687	86.87%
OATP1B1 inhibitior	+	0.9837	98.37%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9334	93.34%
P-glycoprotein inhibitior	-	0.9871	98.71%
P-glycoprotein substrate	-	0.9921	99.21%
CYP3A4 substrate	-	0.8028	80.28%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.9576	95.76%
CYP2C9 inhibition	-	0.8898	88.98%
CYP2C19 inhibition	-	0.8617	86.17%
CYP2D6 inhibition	-	0.9508	95.08%
CYP1A2 inhibition	-	0.6850	68.50%
CYP2C8 inhibition	-	0.9967	99.67%
CYP inhibitory promiscuity	-	0.9545	95.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6381	63.81%
Carcinogenicity (trinary)	Non-required	0.4511	45.11%
Eye corrosion	+	0.9780	97.80%
Eye irritation	+	0.9606	96.06%
Skin irritation	+	0.6636	66.36%
Skin corrosion	-	0.7338	73.38%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8267	82.67%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.8750	87.50%
skin sensitisation	-	0.9009	90.09%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5819	58.19%
Acute Oral Toxicity (c)	III	0.5118	51.18%
Estrogen receptor binding	-	0.8776	87.76%
Androgen receptor binding	-	0.9144	91.44%
Thyroid receptor binding	-	0.8138	81.38%
Glucocorticoid receptor binding	-	0.8634	86.34%
Aromatase binding	-	0.8767	87.67%
PPAR gamma	-	0.8526	85.26%
Honey bee toxicity	-	0.7114	71.14%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.8949	89.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.45%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.58%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.93%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12694
• LOTUS: LTS0123871
• wikiData: Q5272474