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2-Ethoxyethyl acetate

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: 2-Ethoxyethyl acetate
IUPAC Name: 2-ethoxyethyl acetate
Molecular Formula: C6H12O3
SMILES: CCOCCOC(=O)C
Inchi: 1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3
Inchi Key: SVONRAPFKPVNKG-UHFFFAOYSA-N
Cas No: 111-15-9

Functional Group

Esters
Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 8095
Zinc: ZINC1648161
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.16
Mass (g/mol) 132.079
Molar Refractivity 33.33
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) -61
Boiling Point (°C@760.00mm Hg) 156.00 to 157.00
Vapor Pressure (mmHg@25.00 °C) 2.936
Vapor Density (Air =1) 4.6
Fraction Csp3 0.83
LogP 0.586
iLOGP 2.21
XLOGP3 0.34
WLOGP 0.59
MLOGP 0.39
ESOL Log S -0.54
ESOL Solubility (mg/ml) 37.8
ESOL Solubility (mol/l) 0.286
ESOL Class: esol_class Very soluble
Ali Log S -0.65
Ali Solubility (mg/ml) 29.6
Ali Solubility (mol/l) 0.22
Ali Class Very soluble
Silicos-IT LogSw -1.26
Silicos-IT Solubility (mg/ml) 7.21
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.86
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.521
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.327
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0