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

Triethylene glycol

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Triethylene glycol
IUPAC Name: 2-[2-(2-hydroxyethoxy)ethoxy]ethanol
Molecular Formula: C6H14O4
SMILES: C(COCCOCCO)O
Inchi: 1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2
Inchi Key: ZIBGPFATKBEMQZ-UHFFFAOYSA-N
Cas No: 112-27-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 8172
Zinc: ZINC1690436
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.17
Mass (g/mol) 150.089
Molar Refractivity 35.45
Net Charge
HBD 2
HBA 4
Rt Bonds 7
Rings
TPSA 58.92
Hetero Atoms 4
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -7
Boiling Point (°C@760.00mm Hg) 285
Vapor Pressure (mmHg@25.00 °C) 0.00132
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP -0.996
iLOGP 1.57
XLOGP3 -1.59
WLOGP -1.00
MLOGP -1.13
ESOL Log S 0.69
ESOL Solubility (mg/ml) 740
ESOL Solubility (mol/l) 4.93
ESOL Class: esol_class Highly soluble
Ali Log S 0.86
Ali Solubility (mg/ml) 1090
Ali Solubility (mol/l) 7.27
Ali Class Highly soluble
Silicos-IT LogSw -0.62
Silicos-IT Solubility (mg/ml) 35.9
Silicos-IT Solubility (mol/l) 0.24
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.34
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.497
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.294
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