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Sodium acetate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Sodium acetate
IUPAC Name: sodium;acetate
Molecular Formula: C2H3NaO2
SMILES: CC(=O)[O-].[Na+]
Inchi: 1S/C2H4O2.Na/c1-2(3)4;/h1H3,(H,3,4);/q;+1/p-1
Inchi Key: VMHLLURERBWHNL-UHFFFAOYSA-M
Cas No: 127-09-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 517045
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.06
Mass (g/mol) 82.003
Molar Refractivity 12.63
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 86.74
Hetero Atoms
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C) 300.00 to 324.00
Boiling Point (°C@760.00mm Hg) 117.1
Vapor Pressure (mmHg@25.00 °C) 13.9
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP -11.15
XLOGP3 1.87
WLOGP 0.05
MLOGP 1.60
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.74
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.33
Ali Solubility (mg/ml) 0.67
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.72
Silicos-IT Solubility (mg/ml) 2.72
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -5.85
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.017
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.015
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