(+)-2-Ethylhexyl acetate

Details

• Internal ID: 7e72088d-2f82-41a9-a64a-b62db86b2f7b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(2S)-2-ethylhexyl] acetate
• SMILES (Canonical): CCCCC(CC)COC(=O)C
• SMILES (Isomeric): CCCC[C@H](CC)COC(=O)C
• InChI: InChI=1S/C10H20O2/c1-4-6-7-10(5-2)8-12-9(3)11/h10H,4-8H2,1-3H3/t10-/m0/s1
• InChI Key: WOYWLLHHWAMFCB-JTQLQIEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.26 g/mol
• Exact Mass: 172.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• (+)-2-Ethylhexyl acetate
• EINECS 256-556-1
• 50373-28-9
• [(2S)-2-ethylhexyl] acetate
• (2S)-2-Ethylhexyl acetic acid
• acetic acid 2-ethyl-hexyl ester
• SCHEMBL14625765
• CHEBI:88553
• Acetic acid (S)-2-ethylhexyl ester
• Q27160444

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.8305	83.05%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5946	59.46%
OATP2B1 inhibitior	-	0.8417	84.17%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9367	93.67%
P-glycoprotein inhibitior	-	0.9757	97.57%
P-glycoprotein substrate	-	0.8755	87.55%
CYP3A4 substrate	-	0.5949	59.49%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9656	96.56%
CYP2C9 inhibition	-	0.8888	88.88%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.6193	61.93%
CYP2C8 inhibition	-	0.9714	97.14%
CYP inhibitory promiscuity	-	0.8160	81.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	+	0.9671	96.71%
Eye irritation	+	0.9898	98.98%
Skin irritation	+	0.5349	53.49%
Skin corrosion	-	0.9935	99.35%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4937	49.37%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5547	55.47%
skin sensitisation	+	0.6989	69.89%
Respiratory toxicity	-	0.9778	97.78%
Reproductive toxicity	-	0.9836	98.36%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7880	78.80%
Acute Oral Toxicity (c)	III	0.5980	59.80%
Estrogen receptor binding	-	0.7748	77.48%
Androgen receptor binding	-	0.7740	77.40%
Thyroid receptor binding	-	0.8026	80.26%
Glucocorticoid receptor binding	-	0.9086	90.86%
Aromatase binding	-	0.8948	89.48%
PPAR gamma	-	0.9133	91.33%
Honey bee toxicity	-	0.9755	97.55%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9737	97.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.68%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.85%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.46%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.66%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.91%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.39%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.39%	85.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.81%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.35%	92.86%
CHEMBL299	P17252	Protein kinase C alpha	83.27%	98.03%
CHEMBL1907	P15144	Aminopeptidase N	82.75%	93.31%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.45%	91.81%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.71%	93.56%

Plants that contains it

• Pyrus communis

Cross-Links

• PubChem: 10654786
• NPASS: NPC211442