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

Potassium citrate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Potassium citrate
IUPAC Name: tripotassium;2-hydroxypropane-1,2,3-tricarboxylate
Molecular Formula: K3C6H5O7
SMILES: C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+]
Inchi: 1S/C6H8O7.3K/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3
Inchi Key: QEEAPRPFLLJWCF-UHFFFAOYSA-K
Cas No: 866-84-2

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 1
Egan Violations 1
Muegge Violations 0

Cross References

PubChem: 13344
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 306.39
Mass (g/mol) 305.895
Molar Refractivity 31.64
Net Charge
HBD 1
HBA 7
Rt Bonds 5
Rings
TPSA 140.62
Hetero Atoms
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP -26.38
XLOGP3 -1.72
WLOGP -5.25
MLOGP -1.48
ESOL Log S -0.33
ESOL Solubility (mg/ml) 145
ESOL Solubility (mol/l) 0.472
ESOL Class: esol_class Very soluble
Ali Log S -0.72
Ali Solubility (mg/ml) 58.5
Ali Solubility (mol/l) 0.19
Ali Class Very soluble
Silicos-IT LogSw 1.71
Silicos-IT Solubility (mg/ml) 15800
Silicos-IT Solubility (mol/l) 51.5
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -9.39
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.19
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.692
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