4-Ethoxyphenol

Details

• Internal ID: 907ee15e-8876-4cd5-80df-5adc623c5cdd
• Taxonomy: Benzenoids > Phenols > 4-alkoxyphenols
• IUPAC Name: 4-ethoxyphenol
• InChI: InChI=1S/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H3
• InChI Key: LKVFCSWBKOVHAH-UHFFFAOYSA-N
• Popularity: 103 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O₂
• Molecular Weight: 138.16 g/mol
• Exact Mass: 138.068079557 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 622-62-8
• P-ETHOXYPHENOL
• Phenol, 4-ethoxy-
• Hydroquinone monoethyl ether
• p-Hydroxyphenetole
• 4-Ethyloxyphenol
• Phenol, p-ethoxy-
• 4-ethoxy-phenol
• 1-Ethoxy-4-hydroxybenzene
• Ethoxyphenol, p-
• FEMA No. 3695
• 4-Ethoxyphenole
• NSC 9885
• Ether monoethylique de l'hydroquinone
• MFCD00002334
• DTXSID3044251
• NSC-9885
• 605352N8AQ
• 4-Ethoxyphenol, 99%
• EINECS 210-748-1
• hydroquinone monoethylether
• BRN 1907114
• p-ethoxylphenol
• p-ethoxy-phenol
• para-ethoxyphenol
• 4-ethoxy phenol
• UNII-605352N8AQ
• Ether monoethylique de l'hydroquinone [French]
• 4-(ethyloxy)phenol
• HYDROQUINONE MONO ETHYL ETHER
• hydroquinone ethyl ether
• SCHEMBL28520
• 4-06-00-05719 (Beilstein Handbook Reference)
• CHEMBL225153
• DTXCID1024251
• FEMA 3695
• NSC9885
• CHEBI:179262
• 4-Ethoxyphenol, analytical standard
• Tox21_302684
• AKOS000120913
• CS-W016502
• DS-8026
• HY-W015786
• NCGC00256790-01
• CAS-622-62-8
• PD158327
• SY015677
• HYDROQUINONE MONOETHYL ETHER [FHFI]
• A3598
• E0216
• FT-0618388
• EN300-17907
• A833686
• W-105024
• Q27263168
• Z57073756
• F0001-1662
• Hydroquinone monoethylether 100 microg/mL in Acetonitrile
• InChI=1/C8H10O2/c1-2-10-8-5-3-7(9)4-6-8/h3-6,9H,2H2,1H
• 29692-57-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9505	95.05%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8676	86.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8971	89.71%
OATP1B3 inhibitior	+	0.9560	95.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9260	92.60%
P-glycoprotein inhibitior	-	0.9915	99.15%
P-glycoprotein substrate	-	0.9630	96.30%
CYP3A4 substrate	-	0.5940	59.40%
CYP2C9 substrate	-	0.7529	75.29%
CYP2D6 substrate	+	0.3984	39.84%
CYP3A4 inhibition	-	0.9414	94.14%
CYP2C9 inhibition	-	0.9538	95.38%
CYP2C19 inhibition	-	0.6276	62.76%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	+	0.8125	81.25%
CYP2C8 inhibition	+	0.5421	54.21%
CYP inhibitory promiscuity	-	0.6878	68.78%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6171	61.71%
Carcinogenicity (trinary)	Non-required	0.5461	54.61%
Eye corrosion	-	0.6093	60.93%
Eye irritation	+	0.9894	98.94%
Skin irritation	+	0.6406	64.06%
Skin corrosion	-	0.8990	89.90%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7084	70.84%
Micronuclear	-	0.9160	91.60%
Hepatotoxicity	-	0.5449	54.49%
skin sensitisation	+	0.8179	81.79%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.8568	85.68%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.6777	67.77%
Acute Oral Toxicity (c)	III	0.8795	87.95%
Estrogen receptor binding	-	0.5870	58.70%
Androgen receptor binding	+	0.6886	68.86%
Thyroid receptor binding	-	0.7335	73.35%
Glucocorticoid receptor binding	-	0.8333	83.33%
Aromatase binding	-	0.7115	71.15%
PPAR gamma	-	0.7115	71.15%
Honey bee toxicity	-	0.9498	94.98%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6450	64.50%
Fish aquatic toxicity	+	0.6643	66.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	90.79%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.68%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	88.88%	98.35%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.48%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.28%	91.11%
CHEMBL4208	P20618	Proteasome component C5	86.28%	90.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.58%	93.10%
CHEMBL3401	O75469	Pregnane X receptor	85.18%	94.73%
CHEMBL2581	P07339	Cathepsin D	84.19%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.88%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.46%	97.09%

Plants that contains it

• Illicium verum

Cross-Links

• PubChem: 12150
• LOTUS: LTS0039371
• wikiData: Q27263168