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Triethyl citrate

Odors

Receptor Interaction

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

Odor Profile

Strength: none

General Information

Common Name: Triethyl citrate
IUPAC Name: triethyl 2-hydroxypropane-1,2,3-tricarboxylate
Molecular Formula: C12H20O7
SMILES: CCOC(=O)CC(CC(=O)OCC)(C(=O)OCC)O
Inchi: 1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3
Inchi Key: DOOTYTYQINUNNV-UHFFFAOYSA-N
Cas No: 77-93-0

Functional Group

Alcohols
Esters

Drug Likeness

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

Cross References

PubChem: 6506
Zinc: ZINC1648322
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 276.28
Mass (g/mol) 276.121
Molar Refractivity 64.85
Net Charge
HBD 1
HBA 7
Rt Bonds 11
Rings
TPSA 99.13
Hetero Atoms 7
Heavy Atoms 19
Aromatic Heavy Atoms 0
Melting Point (°C) -46
Boiling Point (°C@760.00mm Hg) 127
Vapor Pressure (mmHg@25.00 °C) 0.000175
Vapor Density (Air =1) 9.7
Fraction Csp3 0.75
LogP 0.187
iLOGP 2.80
XLOGP3 0.07
WLOGP 0.19
MLOGP 0.40
ESOL Log S -0.87
ESOL Solubility (mg/ml) 37.2
ESOL Solubility (mol/l) 0.135
ESOL Class: esol_class Very soluble
Ali Log S -1.71
Ali Solubility (mg/ml) 5.44
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.61
Silicos-IT Solubility (mg/ml) 6.84
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.65
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.56
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 1
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