1,1,3,3-Tetrabromoacetone

Details

• Internal ID: 3ed798d9-eda7-4110-8083-6d15030fa4ff
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha-haloketones
• IUPAC Name: 1,1,3,3-tetrabromopropan-2-one
• SMILES (Canonical): C(C(=O)C(Br)Br)(Br)Br
• SMILES (Isomeric): C(C(=O)C(Br)Br)(Br)Br
• InChI: InChI=1S/C3H2Br4O/c4-2(5)1(8)3(6)7/h2-3H
• InChI Key: SAMNBOHOBWEEEU-UHFFFAOYSA-N
• Popularity: 14 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₂Br₄O
• Molecular Weight: 373.66 g/mol
• Exact Mass: 373.67982 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 22612-89-1
• 1,1,3,3-tetrabromopropan-2-one
• 2-Propanone, 1,1,3,3-tetrabromo-
• 1,1,3,3-Tetrabromopropanone
• MFCD00059470
• 1,1,3,3-Tetrabromo-propan-2-one
• 2-Propanone,1,1,3,3-tetrabromo-
• SCHEMBL626354
• SAMNBOHOBWEEEU-UHFFFAOYSA-
• DTXSID50345973
• 1,1,3,3-Tetrabromo-2-propanone
• AMY20039
• GEO-02713
• AKOS015902378
• CS-11017
• SY002841
• FT-0705554
• T1026
• A925522
• InChI=1/C3H2Br4O/c4-2(5)1(8)3(6)7/h2-3H
• METHYL5-OXO-4,5,6,7-TETRAHYDROPYRAZOLO[1,5-A]PYRIDINE-3-CARBOXYLATE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	-	0.6179	61.79%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5930	59.30%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.9579	95.79%
OATP1B3 inhibitior	+	0.9617	96.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9180	91.80%
P-glycoprotein inhibitior	-	0.9757	97.57%
P-glycoprotein substrate	-	0.9972	99.72%
CYP3A4 substrate	-	0.7960	79.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7827	78.27%
CYP3A4 inhibition	-	0.9636	96.36%
CYP2C9 inhibition	-	0.9212	92.12%
CYP2C19 inhibition	-	0.8231	82.31%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.5485	54.85%
CYP2C8 inhibition	-	0.9967	99.67%
CYP inhibitory promiscuity	-	0.8978	89.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.7053	70.53%
Carcinogenicity (trinary)	Non-required	0.6159	61.59%
Eye corrosion	+	1.0000	100.00%
Eye irritation	+	0.9643	96.43%
Skin irritation	+	0.8905	89.05%
Skin corrosion	+	0.9357	93.57%
Ames mutagenesis	+	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8113	81.13%
Micronuclear	+	0.6474	64.74%
Hepatotoxicity	+	0.8303	83.03%
skin sensitisation	+	0.7348	73.48%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.5776	57.76%
Acute Oral Toxicity (c)	II	0.6798	67.98%
Estrogen receptor binding	-	0.8269	82.69%
Androgen receptor binding	-	0.9314	93.14%
Thyroid receptor binding	-	0.7475	74.75%
Glucocorticoid receptor binding	-	0.8818	88.18%
Aromatase binding	-	0.9117	91.17%
PPAR gamma	-	0.7950	79.50%
Honey bee toxicity	-	0.8289	82.89%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.6613	66.13%

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	83.77%	96.09%

Plants that contains it

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

Cross-Links

• PubChem: 608441
• NPASS: NPC111679
• LOTUS: LTS0181887
• wikiData: Q82118784