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2-Ethoxyethanol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 2-Ethoxyethanol
IUPAC Name: 2-ethoxyethanol
Molecular Formula: C4H10O2
SMILES: CCOCCO
Inchi: 1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3
Inchi Key: ZNQVEEAIQZEUHB-UHFFFAOYSA-N
Cas No: 110-80-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8076
Zinc: ZINC1648262
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 90.12
Mass (g/mol) 90.068
Molar Refractivity 23.59
Net Charge
HBD 1
HBA 2
Rt Bonds 3
Rings
TPSA 29.46
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 135
Vapor Pressure (mmHg@25.00 °C) 5.31
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.015
iLOGP 1.66
XLOGP3 -0.32
WLOGP 0.02
MLOGP -0.18
ESOL Log S 0.00
ESOL Solubility (mg/ml) 90.3
ESOL Solubility (mol/l) 1
ESOL Class: esol_class Highly soluble
Ali Log S 0.16
Ali Solubility (mg/ml) 131
Ali Solubility (mol/l) 1.45
Ali Class Highly soluble
Silicos-IT LogSw -0.55
Silicos-IT Solubility (mg/ml) 25.5
Silicos-IT Solubility (mol/l) 0.28
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.436
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.949
Carcinogenicity (Binary) 1
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