(2S,3S,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol

Details

• Internal ID: e00899ca-c542-43b6-8a83-33f9a4d8bdef
• Taxonomy: Organohalogen compounds > Halohydrins > Chlorohydrins
• IUPAC Name: (2S,3S,4S,6R)-1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol
• SMILES (Canonical): CC(C)(C(CC(C(C)(C(CBr)O)Cl)Br)Br)Cl
• SMILES (Isomeric): C[C@@]([C@H](C[C@H](C(C)(C)Cl)Br)Br)([C@@H](CBr)O)Cl
• InChI: InChI=1S/C10H17Br3Cl2O/c1-9(2,14)6(12)4-7(13)10(3,15)8(16)5-11/h6-8,16H,4-5H2,1-3H3/t6-,7+,8-,10-/m1/s1
• InChI Key: XFGLYIOWLVXLGD-IBCQBUCCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇Br₃Cl₂O
• Molecular Weight: 463.90 g/mol
• Exact Mass: 461.81861 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 4.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	97.51%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.45%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.94%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.03%	89.34%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.64%	92.29%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.50%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.29%	85.94%
CHEMBL2885	P07451	Carbonic anhydrase III	83.29%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.97%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162935993
• LOTUS: LTS0073171
• wikiData: Q105327013