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Diethyl phthalate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Diethyl phthalate
IUPAC Name: diethyl benzene-1,2-dicarboxylate
Molecular Formula: C12H14O4
SMILES: CCOC(=O)C1=CC=CC=C1C(=O)OCC
Inchi: 1S/C12H14O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h5-8H,3-4H2,1-2H3
Inchi Key: FLKPEMZONWLCSK-UHFFFAOYSA-N
Cas No: 84-66-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 6781
Zinc: ZINC1287
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.24
Mass (g/mol) 222.089
Molar Refractivity 58.61
Net Charge
HBD
HBA 4
Rt Bonds 6
Rings 1
TPSA 52.60
Hetero Atoms 4
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) -3
Boiling Point (°C@760.00mm Hg) 298.00 to 299.00
Vapor Pressure (mmHg@25.00 °C) 0.0021
Vapor Density (Air =1) 7.7
Fraction Csp3 0.33
LogP 2.04
iLOGP 2.22
XLOGP3 2.42
WLOGP 2.04
MLOGP 2.39
ESOL Log S -2.62
ESOL Solubility (mg/ml) 0.528
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.17
Ali Solubility (mg/ml) 0.15
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.37
Silicos-IT Solubility (mg/ml) 0.1
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.746
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.653
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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