3'-Hydroxyacetophenone

Details

• Internal ID: 15790795-f02d-4e9c-8dfa-dfa5e4d2fe54
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(3-hydroxyphenyl)ethanone
• SMILES (Canonical): CC(=O)C1=CC(=CC=C1)O
• SMILES (Isomeric): CC(=O)C1=CC(=CC=C1)O
• InChI: InChI=1S/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H3
• InChI Key: LUJMEECXHPYQOF-UHFFFAOYSA-N
• Popularity: 117 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₂
• Molecular Weight: 136.15 g/mol
• Exact Mass: 136.052429494 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 121-71-1
• 1-(3-Hydroxyphenyl)ethanone
• 3-Hydroxyacetophenone
• m-Hydroxyacetophenone
• 3-ACETYLPHENOL
• 1-(3-Hydroxyphenyl)ethan-1-one
• Ethanone, 1-(3-hydroxyphenyl)-
• m-Acetylphenol
• 3-hydroxy acetophenone
• Acetophenone, 3'-hydroxy-
• MFCD00002298
• NSC 2440
• UNII-UV3GO1D90J
• UV3GO1D90J
• 3-HYDROXY-ACETOPHENONE
• 3-Hydroxyphenyl Methyl Ketone
• 1-(3-Hydroxy-phenyl)-ethanone
• NSC-2440
• EINECS 204-494-0
• AI3-14650
• 3-Acetophenol
• 1-(3-Hydroxyphenyl)ethanone (3-Hydroxyacetophenone)
• 3-ethanoylphenol
• 3-acetyl-phenol
• NSC2440
• 53C
• 3-hydroxyphenylethanone
• 3`-Hydroxyacetophenone
• 3'-hydroxy-acetophenone
• 3/'-Hydroxyacetophenone
• 3\'-Hydroxyacetophenone
• Acetaminophen Impurity I
• PHENOL, 3-ACETYL-
• SCHEMBL42942
• 1-(3-hydroxyphenyl) ethanone
• 3'-Hydroxyacetophenone, 97%
• CHEMBL404719
• DTXSID5059533
• Etanona, 1-(3-hidroxifenil)-
• 3'-Hydroxyacetophenone, >=99%
• BCP24455
• HY-Y0603
• STR01113
• BBL010535
• STL146197
• AKOS000120755
• AC-3238
• PS-3431
• BP-13222
• SY004849
• A0104
• AM20050139
• CS-0015375
• FT-0615827
• EN300-20956
• 3 inverted exclamation mark -Hydroxyacetophenone
• A804776
• AE-562/41047023
• 1-(3-hydroxyphenyl)ethanone;3'-Hydroxyacetophenone
• W-108450
• Q15410155
• F0001-0349
• Z104485446
• 1H-Benzimidazole, 6-chloro-1-ethyl-2-methyl-5-(trifluoromethyl
• InChI=1/C8H8O2/c1-6(9)7-3-2-4-8(10)5-7/h2-5,10H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8790	87.90%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8861	88.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9549	95.49%
OATP1B3 inhibitior	+	0.9757	97.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9429	94.29%
P-glycoprotein inhibitior	-	0.9835	98.35%
P-glycoprotein substrate	-	0.9253	92.53%
CYP3A4 substrate	-	0.7016	70.16%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.7768	77.68%
CYP3A4 inhibition	-	0.8918	89.18%
CYP2C9 inhibition	-	0.9769	97.69%
CYP2C19 inhibition	-	0.9346	93.46%
CYP2D6 inhibition	-	0.9750	97.50%
CYP1A2 inhibition	-	0.6211	62.11%
CYP2C8 inhibition	-	0.8451	84.51%
CYP inhibitory promiscuity	-	0.9328	93.28%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.5704	57.04%
Carcinogenicity (trinary)	Non-required	0.6306	63.06%
Eye corrosion	+	0.9789	97.89%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.9564	95.64%
Skin corrosion	+	0.7913	79.13%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7949	79.49%
Micronuclear	-	0.5560	55.60%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.8313	83.13%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.8556	85.56%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.5447	54.47%
Acute Oral Toxicity (c)	III	0.8286	82.86%
Estrogen receptor binding	-	0.9548	95.48%
Androgen receptor binding	-	0.8650	86.50%
Thyroid receptor binding	-	0.8684	86.84%
Glucocorticoid receptor binding	-	0.9445	94.45%
Aromatase binding	-	0.8929	89.29%
PPAR gamma	-	0.9030	90.30%
Honey bee toxicity	-	0.9872	98.72%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.6570	65.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.31%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.78%	98.75%
CHEMBL2581	P07339	Cathepsin D	88.95%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.06%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.32%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.07%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.71%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.35%	96.09%

Plants that contains it

• Dianthus caryophyllus
• Helminthostachys zeylanica
• Panax ginseng

Cross-Links

• PubChem: 8487
• NPASS: NPC34715
• LOTUS: LTS0193353
• wikiData: Q15410155