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Ammonium Benzoate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Ammonium Benzoate
IUPAC Name: azanium;benzoate
Molecular Formula: C7H9NO2
SMILES: C1=CC=C(C=C1)C(=O)[O-].[NH4+]
Inchi: 1S/C7H6O2.H3N/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);1H3
Inchi Key: VWSRWGFGAAKTQG-UHFFFAOYSA-N
Cas No: 1863-63-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 15830
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 139.15
Mass (g/mol) 139.063
Molar Refractivity 37.44
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings
TPSA 40.13
Hetero Atoms
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C) 194.50 
Boiling Point (°C@760.00mm Hg) 249.00 to 250.00
Vapor Pressure (mmHg@25.00 °C) 0.0122
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP
iLOGP 0.00
XLOGP3 -1.14
WLOGP 0.43
MLOGP -2.96
ESOL Log S -0.36
ESOL Solubility (mg/ml) 60.4
ESOL Solubility (mol/l) 0.434
ESOL Class: esol_class Very soluble
Ali Log S 0.79
Ali Solubility (mg/ml) 856
Ali Solubility (mol/l) 6.15
Ali Class Highly soluble
Silicos-IT LogSw -1.72
Silicos-IT Solubility (mg/ml) 2.63
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.96
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.354
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.672
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