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Citric acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Citric acid
IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular Formula: C6H8O7
SMILES: C(C(=O)O)C(CC(=O)O)(C(=O)O)O
Inchi: 1S/C6H8O7/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)
Inchi Key: KRKNYBCHXYNGOX-UHFFFAOYSA-N
Cas No: 77-92-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 311
Zinc: ZINC895081
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 192.12
Mass (g/mol) 192.027
Molar Refractivity 37.47
Net Charge -3
HBD 4
HBA 7
Rt Bonds 5
Rings
TPSA 132.13
Hetero Atoms 7
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C) 152.00 to 154.00
Boiling Point (°C@760.00mm Hg) 309.00 to 310.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP -1.248
iLOGP -1.49
XLOGP3 -1.72
WLOGP -1.25
MLOGP -1.48
ESOL Log S 0.38
ESOL Solubility (mg/ml) 463
ESOL Solubility (mol/l) 2.41
ESOL Class: esol_class Highly soluble
Ali Log S -0.54
Ali Solubility (mg/ml) 55.3
Ali Solubility (mol/l) 0.29
Ali Class Very soluble
Silicos-IT LogSw 1.71
Silicos-IT Solubility (mg/ml) 9900
Silicos-IT Solubility (mol/l) 51.5
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.69
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.22
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.332
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