OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Ethanol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 10 PPM

General Information

Common Name: Ethanol
IUPAC Name: ethanol
Molecular Formula: C2H6O
SMILES: CCO
Inchi: 1S/C2H6O/c1-2-3/h3H,2H2,1H3
Inchi Key: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Cas No: 64-17-5

Functional Group

Alcohols

Drug Likeness

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

Cross References

PubChem: 702
Zinc: ZINC12358605
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 46.07
Mass (g/mol) 46.042
Molar Refractivity 12.89
Net Charge
HBD 1
HBA 1
Rt Bonds 0
Rings
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) -115.00 to -114.00
Boiling Point (°C@760.00mm Hg) 22.00 to 23.00
Vapor Pressure (mmHg@25.00 °C) 44.6
Vapor Density (Air =1) 1.59
Fraction Csp3 1.00
LogP -0.001
iLOGP 1.10
XLOGP3 -0.09
WLOGP 0.00
MLOGP -0.23
ESOL Log S -0.07
ESOL Solubility (mg/ml) 39.3
ESOL Solubility (mol/l) 0.853
ESOL Class: esol_class Very soluble
Ali Log S 0.12
Ali Solubility (mg/ml) 60.4
Ali Solubility (mol/l) 1.31
Ali Class Highly soluble
Silicos-IT LogSw 0.13
Silicos-IT Solubility (mg/ml) 62
Silicos-IT Solubility (mol/l) 1.35
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.64
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 0
Plasm Protein Binding
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 0
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 0
BRCP inhibitor 1
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0