(1S)-(4-Acetylphenyl)-1,2-ethanediol

Details

• Internal ID: 941b5f67-de15-4b0d-959a-203d1055b08a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethanone
• SMILES (Canonical): CC(=O)C1=CC=C(C=C1)C(CO)O
• SMILES (Isomeric): CC(=O)C1=CC=C(C=C1)[C@@H](CO)O
• InChI: InChI=1S/C10H12O3/c1-7(12)8-2-4-9(5-3-8)10(13)6-11/h2-5,10-11,13H,6H2,1H3/t10-/m1/s1
• InChI Key: VFYMSAONOBWBNN-SNVBAGLBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.10

Synonyms

• 1-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethanone
• 1-(4-((1S)-1,2-dihydroxyethyl)phenyl)ethanone
• RefChem:68383
• CHEBI:225166

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.45%	98.95%
CHEMBL4208	P20618	Proteasome component C5	87.63%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.57%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.10%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.57%	91.11%
CHEMBL3437	Q16853	Amine oxidase, copper containing	80.08%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129411969
• LOTUS: LTS0174560
• wikiData: Q77624869