1,1,3,3-Tetrachloroacetone

Details

• Internal ID: a6b9b195-db0f-4f5e-accc-417a02ca30b6
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones > Alpha-chloroketones
• IUPAC Name: 1,1,3,3-tetrachloropropan-2-one
• SMILES (Canonical): C(C(=O)C(Cl)Cl)(Cl)Cl
• SMILES (Isomeric): C(C(=O)C(Cl)Cl)(Cl)Cl
• InChI: InChI=1S/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3H
• InChI Key: DJWVKJAGMVZYFP-UHFFFAOYSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₂Cl₄O
• Molecular Weight: 195.90 g/mol
• Exact Mass: 195.883025 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Tetrachloroacetone
• 632-21-3
• 1,1,3,3-Tetrachloropropanone
• 2-Propanone, 1,1,3,3-tetrachloro-
• 1,1,3,3-tetrachloropropan-2-one
• 1,1,3,3-Tetrachloro-2-propanone
• NSC 137844
• CCRIS 7471
• 1133-Tetrachloroacetone
• EINECS 211-172-3
• BRN 1754083
• UNII-J7R42FF17P
• J7R42FF17P
• NSC-137844
• C3H2Cl4O
• 1,3,3-Tetrachloroacetone
• SYM-TETRACHLOROACETONE
• 1,1,3,3-Tetrachloracetone
• SCHEMBL985627
• DTXSID1021663
• DJWVKJAGMVZYFP-UHFFFAOYSA-N
• 2-Propanone,1,3,3-tetrachloro-
• NSC137844
• AKOS006283789
• J1.711F
• LS-123181
• EN300-2960959
• Q27281319
• InChI=1/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3
• .ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRACHLOROACETONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	-	0.5249	52.49%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7028	70.28%
OATP2B1 inhibitior	-	0.8662	86.62%
OATP1B1 inhibitior	+	0.9715	97.15%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9343	93.43%
P-glycoprotein inhibitior	-	0.9769	97.69%
P-glycoprotein substrate	-	0.9969	99.69%
CYP3A4 substrate	-	0.7889	78.89%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7932	79.32%
CYP3A4 inhibition	-	0.9669	96.69%
CYP2C9 inhibition	-	0.9360	93.60%
CYP2C19 inhibition	-	0.6999	69.99%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	-	0.5425	54.25%
CYP2C8 inhibition	-	0.9955	99.55%
CYP inhibitory promiscuity	-	0.8922	89.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7485	74.85%
Carcinogenicity (trinary)	Non-required	0.7337	73.37%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9869	98.69%
Skin irritation	+	0.9052	90.52%
Skin corrosion	+	0.9294	92.94%
Ames mutagenesis	+	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7806	78.06%
Micronuclear	-	0.5626	56.26%
Hepatotoxicity	+	0.9250	92.50%
skin sensitisation	+	0.7925	79.25%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.6733	67.33%
Acute Oral Toxicity (c)	II	0.6172	61.72%
Estrogen receptor binding	-	0.4865	48.65%
Androgen receptor binding	-	0.8800	88.00%
Thyroid receptor binding	-	0.7182	71.82%
Glucocorticoid receptor binding	-	0.7658	76.58%
Aromatase binding	-	0.8797	87.97%
PPAR gamma	-	0.7432	74.32%
Honey bee toxicity	-	0.5760	57.60%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.6953	69.53%

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	80.05%	96.09%

Plants that contains it

• Ainsliaea dissecta
• Platycarphella carlinoides
• Pulicaria dysenterica
• Uncaria homomalla

Cross-Links

• PubChem: 12436
• NPASS: NPC200605
• LOTUS: LTS0095626
• wikiData: Q27281319