2',4',6'-Trihydroxyacetophenone

Details

• Internal ID: 6971f054-87a1-4847-84a4-474e4efd7c94
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,4,6-trihydroxyphenyl)ethanone
• SMILES (Canonical): CC(=O)C1=C(C=C(C=C1O)O)O
• SMILES (Isomeric): CC(=O)C1=C(C=C(C=C1O)O)O
• InChI: InChI=1S/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H3
• InChI Key: XLEYFDVVXLMULC-UHFFFAOYSA-N
• Popularity: 424 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₄
• Molecular Weight: 168.15 g/mol
• Exact Mass: 168.04225873 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 1.10

Synonyms

• 2',4',6'-Trihydroxyacetophenone
• 1-(2,4,6-Trihydroxyphenyl)ethanone
• Phloracetophenone
• PHLOROACETOPHENONE
• 2,4,6-Trihydroxyacetophenone
• Acetophloroglucine
• Acetylphloroglucinol
• Ethanone, 1-(2,4,6-trihydroxyphenyl)-
• 2-Acetylphloroglucinol
• monoacetylphloroglucinol
• THAP
• Phloracetophene
• 1-(2,4,6-Trihydroxyphenyl)ethan-1-one
• NSC 54927
• Acetophenone, 2',4',6'-trihydroxy-
• 1-(2,4,6-trihydroxy-phenyl)-ethanone
• 2,4,6-trihydroxy acetophenone
• CHEMBL452477
• CHEBI:64344
• 8L7XD8830T
• 2',4',6'-Trihydroxy-Acetophenone
• MFCD00002287
• NSC-54927
• 1-[2,4,6-tris(oxidanyl)phenyl]ethanone
• 1-(2,4,6-Trihydroxyphenyl)-ethanone
• 1-(2,4,6-trihydroxyphenyl]ethanone
• EINECS 207-556-5
• 4-mono-hydroxy-acetophenone
• 2,4,-dihydroxy-acetophenone
• UNII-8L7XD8830T
• 2,4,6-trihydroxy-acetophenone
• 5-alpha-Thenil
• Acetophloroglucinol
• 2,4,6-TRIHYDROXYACETOPHENONE MONOHYDRATE
• NSC54927
• PHLOROACETOPHENONE MONOHYDRATE
• 2-ACETYLPHLOROGLUCINOL MONOHYDRATE
• Spectrum2_001989
• SPECTRUM300604
• 2',6'-Trihydroxyacetophenone
• SCHEMBL105416
• SPBio_002177
• 2-Acetyl-1,3,5-benzenetriol
• DTXSID5060061
• 2, 4, 6-trihydroxyacetophenone
• Acetophenone,4',6'-trihydroxy-
• ACon1_001026
• Ethanone,4,6-trihydroxyphenyl)-
• 1-(2,6-Trihydroxyphenyl)ethanone
• BDBM50249070
• CCG-39527
• CK2566
• s4784
• AKOS005175228
• 1-(2,4, 6-Trihydroxyphenyl)ethanone
• CS-W008226
• HY-W008226
• PS-5270
• SDCCGMLS-0066935.P001
• NCGC00095604-01
• NCGC00095604-02
• AC-12835
• SY031234
• 1-(2,4,6-Trihydroxyphenyl)ethanone, 9CI
• 2`,4`,6`-Trihydroxyacetophenone Monohydrate
• FT-0601335
• FT-0688182
• T1888
• Acetophenone, 2',4',6'-trihydroxy- (8CI)
• EN300-51759
• C21895
• SR-05000002401
• Q4596772
• SR-05000002401-1
• W-106057
• BRD-K64824948-001-02-2
• BRD-K64824948-001-03-0
• InChI=1/C8H8O4/c1-4(9)8-6(11)2-5(10)3-7(8)12/h2-3,10-12H,1H
• 2 inverted exclamation mark ,4 inverted exclamation mark ,6 inverted exclamation mark -Trihydroxyacetophenone
• 83X

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	94.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.91%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.56%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.64%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.99%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.06%	90.00%

Plants that contains it

• Artemisia gypsacea
• Rhododendron ferrugineum

Cross-Links

• PubChem: 68073
• LOTUS: LTS0098407
• wikiData: Q4596772