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Diethyl L-tartrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Diethyl L-tartrate
IUPAC Name: diethyl (2R,3R)-2,3-dihydroxybutanedioate
Molecular Formula: C8H14O6
SMILES: CCOC(=O)C(C(C(=O)OCC)O)O
Inchi: 1S/C8H14O6/c1-3-13-7(11)5(9)6(10)8(12)14-4-2/h5-6,9-10H,3-4H2,1-2H3/t5-,6-/m1/s1
Inchi Key: YSAVZVORKRDODB-PHDIDXHHSA-N
Cas No: 87-91-2

Functional Group

Alcohols
Esters

Drug Likeness

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

Cross References

PubChem: 6993580
Zinc: ZINC1648299
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 206.19
Mass (g/mol) 206.079
Molar Refractivity 45.46
Net Charge
HBD 2
HBA 6
Rt Bonds 7
Rings
TPSA 93.06
Hetero Atoms 6
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 17.00 
Boiling Point (°C@760.00mm Hg) 280.00 to 281.00
Vapor Pressure (mmHg@25.00 °C) 0.00016
Vapor Density (Air =1)
Fraction Csp3 0.75
LogP -1.166
iLOGP 1.33
XLOGP3 -0.29
WLOGP -1.17
MLOGP -0.71
ESOL Log S -0.47
ESOL Solubility (mg/ml) 69.3
ESOL Solubility (mol/l) 0.336
ESOL Class: esol_class Very soluble
Ali Log S -1.20
Ali Solubility (mg/ml) 12.9
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw 0.20
Silicos-IT Solubility (mg/ml) 330
Silicos-IT Solubility (mol/l) 1.6
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.76
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.362
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.523
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