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2-Ethylhexyl benzoate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: 2-Ethylhexyl benzoate
IUPAC Name: 2-ethylhexyl benzoate
Molecular Formula: C15H22O2
SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1
Inchi: 1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3
Inchi Key: UADWUILHKRXHMM-UHFFFAOYSA-N
Cas No: 5444-75-7

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 94310
Zinc: ZINC1562393
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 234.33
Mass (g/mol) 234.162
Molar Refractivity 71.37
Net Charge
HBD
HBA 2
Rt Bonds 8
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 17
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 312.00 to 314.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.53
LogP 4.06
iLOGP 3.53
XLOGP3 4.47
WLOGP 4.06
MLOGP 3.92
ESOL Log S -3.84
ESOL Solubility (mg/ml) 0.034
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.74
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.94
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.986
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.555
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