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Ethyl nitrite

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Ethyl nitrite
IUPAC Name: ethyl nitrite
Molecular Formula: C2H5NO2
SMILES: CCON=O
Inchi: 1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3
Inchi Key: QQZWEECEMNQSTG-UHFFFAOYSA-N
Cas No: 109-95-5

Functional Group

N-Compounds

Drug Likeness

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

Cross References

PubChem: 8026
Zinc: ZINC5650763
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 75.07
Mass (g/mol) 75.032
Molar Refractivity 17.55
Net Charge
HBD
HBA 3
Rt Bonds 2
Rings
TPSA 38.66
Hetero Atoms 3
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -50
Boiling Point (°C@760.00mm Hg) 17.40 to 18.00
Vapor Pressure (mmHg@25.00 °C) 905.96698
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 0.704
iLOGP 0.00
XLOGP3 0.41
WLOGP 0.70
MLOGP -0.56
ESOL Log S -0.43
ESOL Solubility (mg/ml) 27.8
ESOL Solubility (mol/l) 0.37
ESOL Class: esol_class Very soluble
Ali Log S -0.79
Ali Solubility (mg/ml) 12.2
Ali Solubility (mol/l) 0.16
Ali Class Very soluble
Silicos-IT LogSw -0.23
Silicos-IT Solubility (mg/ml) 43.9
Silicos-IT Solubility (mol/l) 0.59
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.47
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.324
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.169
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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