(S)-4-Hydroxymandelonitrile

Details

• Internal ID: 3ab97ab2-634c-4580-aad5-65db8a3e24b1
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile
• SMILES (Canonical): C1=CC(=CC=C1C(C#N)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@@H](C#N)O)O
• InChI: InChI=1S/C8H7NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H/t8-/m1/s1
• InChI Key: HOOOPXDSCKBLFG-MRVPVSSYSA-N
• Popularity: 23 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₇NO₂
• Molecular Weight: 149.15 g/mol
• Exact Mass: 149.047678466 g/mol
• Topological Polar Surface Area (TPSA): 64.20 Ų
• XlogP: 0.70

Synonyms

• (2S)-HYDROXY(4-HYDROXYPHENYL)ETHANENITRILE
• 4-Hydroxy-L-mandelonitrile
• 71807-09-5
• (2S)-2-hydroxy-2-(4-hydroxyphenyl)acetonitrile
• 9BAR4IH1OD
• (2S)-hydroxy(4-hydroxyphenyl)acetonitrile
• UNII-9BAR4IH1OD
• Benzeneacetonitrile, alpha,4-dihydroxy-, (S)-
• SCHEMBL4319988
• CHEBI:16660
• AKOS006307710
• DB03430
• C03742
• Q27094357
• BENZENEACETONITRILE, .ALPHA.,4-DIHYDROXY-, (S)-

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
CHEMBL242	Q92731	Estrogen receptor beta	95.26%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL2535	P11166	Glucose transporter	85.47%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.66%	98.95%
CHEMBL2093869	P05106	Integrin alpha-IIb/beta-3	83.80%	95.42%
CHEMBL4208	P20618	Proteasome component C5	82.49%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.50%	93.10%

Plants that contains it

• Sorghum bicolor

Cross-Links

• PubChem: 440104
• LOTUS: LTS0254771
• wikiData: Q27094357