1,5-Octadiene, 1-bromo-7-(bromomethyl)-3,4,7,8-tetrachloro-3-methyl-

Details

• Internal ID: 55f1b459-fdbc-4316-bf07-a969f64a8f8e
• Taxonomy: Organohalogen compounds > Vinyl halides > Vinyl bromides
• IUPAC Name: (1E,5E)-1-bromo-7-(bromomethyl)-3,4,7,8-tetrachloro-3-methylocta-1,5-diene
• SMILES (Canonical): CC(C=CBr)(C(C=CC(CCl)(CBr)Cl)Cl)Cl
• SMILES (Isomeric): CC(/C=C/Br)(C(/C=C/C(CCl)(CBr)Cl)Cl)Cl
• InChI: InChI=1S/C10H12Br2Cl4/c1-9(15,4-5-11)8(14)2-3-10(16,6-12)7-13/h2-5,8H,6-7H2,1H3/b3-2+,5-4+
• InChI Key: SJCGVABXUCTGDH-MQQKCMAXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂Br₂Cl₄
• Molecular Weight: 433.80 g/mol
• Exact Mass: 433.80099 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.67
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 62416-32-4
• 1,5-Octadiene, 1-bromo-7-(bromomethyl)-3,4,7,8-tetrachloro-3-methyl- (VAN)
• 1,5-Octadiene, 1-bromo-7-(bromomethyl)-3,4,7,8-tetrachloro-3-methyl-
• 1-Bromo-7-(bromomethyl)-3,4,7,8-tetrachloro-3-methyl-1,5-octadiene
• 72776-93-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9824	98.24%
Caco-2	+	0.7061	70.61%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4625	46.25%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8952	89.52%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6092	60.92%
P-glycoprotein inhibitior	-	0.9136	91.36%
P-glycoprotein substrate	-	0.8346	83.46%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5839	58.39%
CYP2D6 substrate	-	0.8017	80.17%
CYP3A4 inhibition	-	0.8659	86.59%
CYP2C9 inhibition	-	0.7522	75.22%
CYP2C19 inhibition	-	0.6386	63.86%
CYP2D6 inhibition	-	0.9410	94.10%
CYP1A2 inhibition	-	0.6664	66.64%
CYP2C8 inhibition	-	0.8228	82.28%
CYP inhibitory promiscuity	-	0.7293	72.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6936	69.36%
Carcinogenicity (trinary)	Danger	0.5078	50.78%
Eye corrosion	+	0.9367	93.67%
Eye irritation	-	0.9180	91.80%
Skin irritation	+	0.8065	80.65%
Skin corrosion	-	0.5439	54.39%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4267	42.67%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.7439	74.39%
skin sensitisation	+	0.6037	60.37%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7609	76.09%
Nephrotoxicity	+	0.7585	75.85%
Acute Oral Toxicity (c)	III	0.6649	66.49%
Estrogen receptor binding	-	0.5285	52.85%
Androgen receptor binding	-	0.8545	85.45%
Thyroid receptor binding	-	0.4886	48.86%
Glucocorticoid receptor binding	+	0.7962	79.62%
Aromatase binding	-	0.6375	63.75%
PPAR gamma	-	0.6087	60.87%
Honey bee toxicity	-	0.4763	47.63%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8308	83.08%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.10%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.32%	89.34%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.12%	97.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.10%	96.77%
CHEMBL2581	P07339	Cathepsin D	83.70%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	82.98%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.78%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	81.17%	93.31%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.50%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6440283
• LOTUS: LTS0236871
• wikiData: Q105254197