4-Ethylphenol

Details

• Internal ID: 7104b56b-a5df-4893-b8bd-070b6eb864f4
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-ethylphenol
• SMILES (Canonical): CCC1=CC=C(C=C1)O
• SMILES (Isomeric): CCC1=CC=C(C=C1)O
• InChI: InChI=1S/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3
• InChI Key: HXDOZKJGKXYMEW-UHFFFAOYSA-N
• Popularity: 1,023 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀O
• Molecular Weight: 122.16 g/mol
• Exact Mass: 122.073164938 g/mol
• Topological Polar Surface Area (TPSA): 20.20 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.95
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 123-07-9
• p-Ethylphenol
• Phenol, 4-ethyl-
• Phenol, p-ethyl-
• 1-Ethyl-4-hydroxybenzene
• 1-Hydroxy-4-ethylbenzene
• para-Ethylphenol
• 4-Hydroxyphenylethane
• 4-ethyl-phenol
• 4-Hydroxyethylbenzene
• FEMA No. 3156
• Paraethylphenol
• Hydroxyphenylethane, p-
• 4-ethyl phenol
• Phenol, 3(or 4)-ethyl-
• HSDB 5598
• EINECS 204-598-6
• UNII-AGG7E6G0ZC
• MFCD00002393
• NSC 62012
• AGG7E6G0ZC
• BRN 1363317
• AI3-26063
• 29471-88-3
• DTXSID4021977
• CHEBI:49584
• BENZENE,1-ETHYL,4-HYDROXY
• NSC-62012
• 4-ETHYLPHENOL-2,3,5,6-D4, OD
• 352431-18-6
• 4-06-00-03020 (Beilstein Handbook Reference)
• DTXCID801977
• CAS-123-07-9
• 4-ethylphenole
• p-ethyl phenol
• 4 - ethylphenol
• 4-ethyl- phenol
• Fenol, 4-etil-
• 4-ethyl-phenyl alcohol
• 2ra6
• 4-ETILFENOL
• (4-hydroxyphenyl)ethane
• 4-Ethylphenol, 99%
• Phenol, m(or p)-ethyl-
• bmse000681
• P-HYDROXYETHYLBENZENE
• SCHEMBL28713
• P-ETHYLPHENOL [FHFI]
• 4-ETHYLPHENOL [HSDB]
• BIDD:ER0028
• (P-HYDROXYPHENYL)ETHANE
• CHEMBL108475
• SGCUT00257
• 4-Ethylphenol, >=98%, FG
• AMY8780
• NSC62012
• P-ETHYLPHENOL [EP IMPURITY]
• to_000047
• Tox21_201533
• Tox21_302986
• p-Ethylphenol, 4-Hydroxyphenylethane
• s6308
• STL194291
• 4-Ethylphenol, >=97.0% (GC)
• AKOS000120205
• CCG-356389
• CS-W013552
• HY-W012836
• NCGC00249062-01
• NCGC00256558-01
• NCGC00259083-01
• BS-14729
• 4-Ethylphenol 10 microg/mL in Acetonitrile
• 4-Ethylphenol 1000 microg/mL in Methanol
• LS-104619
• METACRESOL IMPURITY K [EP IMPURITY]
• E0159
• FT-0618420
• EN300-20678
• D70486
• 4-Ethylphenol, PESTANAL(R), analytical standard
• Q409853
• W-108417
• F1908-0166
• Z104479728
• InChI=1/C8H10O/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H
• 152399-67-2
• ETY

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9793	97.93%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7339	73.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8489	84.89%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9353	93.53%
P-glycoprotein inhibitior	-	0.9879	98.79%
P-glycoprotein substrate	-	0.9427	94.27%
CYP3A4 substrate	-	0.7540	75.40%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	-	0.9220	92.20%
CYP2C9 inhibition	-	0.8569	85.69%
CYP2C19 inhibition	-	0.7314	73.14%
CYP2D6 inhibition	-	0.9623	96.23%
CYP1A2 inhibition	+	0.6966	69.66%
CYP2C8 inhibition	-	0.6083	60.83%
CYP inhibitory promiscuity	-	0.7336	73.36%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5071	50.71%
Carcinogenicity (trinary)	Non-required	0.5882	58.82%
Eye corrosion	+	0.9900	99.00%
Eye irritation	+	1.0000	100.00%
Skin irritation	+	0.8579	85.79%
Skin corrosion	+	0.9637	96.37%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7457	74.57%
Micronuclear	-	0.8260	82.60%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.9656	96.56%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.5399	53.99%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.7411	74.11%
Acute Oral Toxicity (c)	III	0.5860	58.60%
Estrogen receptor binding	-	0.8439	84.39%
Androgen receptor binding	-	0.5332	53.32%
Thyroid receptor binding	-	0.8319	83.19%
Glucocorticoid receptor binding	-	0.8662	86.62%
Aromatase binding	-	0.7847	78.47%
PPAR gamma	-	0.8241	82.41%
Honey bee toxicity	-	0.9716	97.16%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	+	0.8200	82.00%
Fish aquatic toxicity	+	0.7331	73.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.87%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	87.89%	98.35%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.68%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.00%	99.17%

Plants that contains it

• Aloe africana
• Aloe ferox
• Aloe spicata
• Aloe vera
• Angelica sinensis
• Artemisia capillaris
• Aspalathus linearis
• Atractylodes lancea
• Atractylodes macrocephala
• Gossypium hirsutum
• Leptolejeunea elliptica
• Lobelia chinensis
• Podocarpus fasciculus
• Prunus mume
• Pueraria montana var. lobata

Cross-Links

• PubChem: 31242
• NPASS: NPC197783
• LOTUS: LTS0107931
• wikiData: Q409853