3-Bromo-4-hydroxyphenylacetonitrile

Details

• Internal ID: d4c0856a-f968-479f-9f3a-9934657aa67b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl cyanides
• IUPAC Name: 2-(3-bromo-4-hydroxyphenyl)acetonitrile
• SMILES (Canonical): C1=CC(=C(C=C1CC#N)Br)O
• SMILES (Isomeric): C1=CC(=C(C=C1CC#N)Br)O
• InChI: InChI=1S/C8H6BrNO/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5,11H,3H2
• InChI Key: XCODWEBAJYREDB-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₆BrNO
• Molecular Weight: 212.04 g/mol
• Exact Mass: 210.96328 g/mol
• Topological Polar Surface Area (TPSA): 44.00 Ų
• XlogP: 1.90

Synonyms

• 2-(3-Bromo-4-hydroxyphenyl)acetonitrile
• 73348-21-7
• SCHEMBL4375333
• DTXSID90461944
• CS-0305736
• F70692
• EN300-1894070

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.98%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.32%	96.09%
CHEMBL2535	P11166	Glucose transporter	82.63%	98.75%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.57%	96.12%
CHEMBL4208	P20618	Proteasome component C5	80.12%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.02%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11310374
• LOTUS: LTS0084727
• wikiData: Q82286402