Ethyl 4-ethoxybenzoate

Details

• Internal ID: f5ac0342-98cc-4722-8686-a516fa2f09df
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: ethyl 4-ethoxybenzoate
• InChI: InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3
• InChI Key: HRAQMGWTPNOILP-UHFFFAOYSA-N
• Popularity: 28 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 23676-09-7
• Benzoic acid, 4-ethoxy-, ethyl ester
• NSC-405367
• TD66HNX95X
• DTXSID6073443
• Ethoxy 4-etob
• RefChem:138765
• DTXCID0036922
• 245-818-0
• 4-Ethoxybenzoic Acid Ethyl Ester
• 4-Ethoxy ethylbenzoate
• MFCD00009116
• Ethyl p-ethoxybenzoate
• 4-Ethoxybenzoic acid-ethyl ester
• Benzoic acid, p-ethoxy-, ethyl ester
• Ethyl 4-etoxybenzoate
• 4-ethoxyethylbenzoate
• ethyl-4-ethoxybenzoate
• EINECS 245-818-0
• Ethyl4-ethoxybenzoate
• NSC 405367
• p-ethoxyethyl benzoate
• AI3-20315
• Ethyl para-ethoxybenzoate
• SCHEMBL76052
• SCHEMBL2090453
• SCHEMBL8747591
• 4-ethoxy-benzoic acid ethyl ester
• CHEBI:170059
• Ethyl 4-ethoxybenzoate, AldrichCPR
• MSK001854
• NSC405367
• SBB063746
• AKOS008948320
• CS-W015740
• DS-4087
• FE70752
• s11883
• AC-19626
• DB-046217
• E0524
• NS00010759
• ST45026848
• EN300-7404290
• F140100
• Z53835769
• Ethyl 4-ethoxybenzoate, Benzoic acid, 4-ethoxy-, ethyl ester, Benzoic acid, p-ethoxy-, ethyl ester, EINECS 245-818-0, NSC405367, ZINC01598332, NSC 405367, AI3-20315, ST5406031, 23676-09-7, InChI=1/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H
• InChI=1/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9617	96.17%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.9105	91.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9662	96.62%
OATP1B3 inhibitior	+	0.9700	97.00%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8285	82.85%
P-glycoprotein inhibitior	-	0.9775	97.75%
P-glycoprotein substrate	-	0.9773	97.73%
CYP3A4 substrate	-	0.5572	55.72%
CYP2C9 substrate	-	0.6643	66.43%
CYP2D6 substrate	-	0.8096	80.96%
CYP3A4 inhibition	-	0.9730	97.30%
CYP2C9 inhibition	-	0.9230	92.30%
CYP2C19 inhibition	-	0.8527	85.27%
CYP2D6 inhibition	-	0.9510	95.10%
CYP1A2 inhibition	+	0.8017	80.17%
CYP2C8 inhibition	+	0.5451	54.51%
CYP inhibitory promiscuity	-	0.6249	62.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6386	63.86%
Carcinogenicity (trinary)	Non-required	0.5807	58.07%
Eye corrosion	-	0.6311	63.11%
Eye irritation	+	0.9811	98.11%
Skin irritation	-	0.5662	56.62%
Skin corrosion	-	0.9736	97.36%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5890	58.90%
Micronuclear	-	0.8293	82.93%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.6585	65.85%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.4498	44.98%
Acute Oral Toxicity (c)	III	0.8258	82.58%
Estrogen receptor binding	+	0.6396	63.96%
Androgen receptor binding	+	0.6552	65.52%
Thyroid receptor binding	-	0.7971	79.71%
Glucocorticoid receptor binding	-	0.7911	79.11%
Aromatase binding	+	0.7496	74.96%
PPAR gamma	-	0.8395	83.95%
Honey bee toxicity	-	0.9730	97.30%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6450	64.50%
Fish aquatic toxicity	+	0.9316	93.16%

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	92.71%	99.17%
CHEMBL4208	P20618	Proteasome component C5	90.67%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.98%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.27%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	88.51%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.90%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.66%	93.65%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.11%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.86%	97.21%
CHEMBL2581	P07339	Cathepsin D	80.20%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 90232
• LOTUS: LTS0266066
• wikiData: Q72474856