p-Hydroxyphenylbutanone

Details

• Internal ID: d242558b-53af-422c-bdd4-5a51b81b5c8f
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 1-(4-hydroxyphenyl)butan-2-one
• SMILES (Canonical): CCC(=O)CC1=CC=C(C=C1)O
• SMILES (Isomeric): CCC(=O)CC1=CC=C(C=C1)O
• InChI: InChI=1S/C10H12O2/c1-2-9(11)7-8-3-5-10(12)6-4-8/h3-6,12H,2,7H2,1H3
• InChI Key: PARHMNZPOUVEIQ-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.70

Synonyms

• (4-hydroxyphenyl)butanone
• SCHEMBL43309
• 1-(4-hydroxyphenyl)butan-2-one
• PARHMNZPOUVEIQ-UHFFFAOYSA-N
• AKOS018659308
• EN300-2177633
• A800297
• 1-(4-hydroxyphenyl)butan-2-one;4-Hydroxybutyrophenone
• 91060-98-9

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
CHEMBL2581	P07339	Cathepsin D	95.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.51%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.45%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.71%	95.56%
CHEMBL4208	P20618	Proteasome component C5	80.14%	90.00%

Plants that contains it

• Rubus idaeus

Cross-Links

• PubChem: 13591064
• LOTUS: LTS0148348
• wikiData: Q105204685