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2,4-D Dimethylamine salt

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 2,4-D Dimethylamine salt
IUPAC Name: 2-(2,4-dichlorophenoxy)acetic acid;N-methylmethanamine
Molecular Formula: C10H13Cl2NO3
SMILES: CNC.C1=CC(=C(C=C1Cl)Cl)OCC(=O)O
Inchi: 1S/C8H6Cl2O3.C2H7N/c9-5-1-2-7(6(10)3-5)13-4-8(11)12;1-3-2/h1-3H,4H2,(H,11,12);3H,1-2H3
Inchi Key: IUQJDHJVPLLKFL-UHFFFAOYSA-N
Cas No: 2008-39-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 16180
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 266.12
Mass (g/mol) 265.027
Molar Refractivity 64.06
Net Charge
HBD 2
HBA 4
Rt Bonds 3
Rings 1
TPSA 58.56
Hetero Atoms
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C) 86
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP
iLOGP 2.48
XLOGP3 0.33
WLOGP 2.29
MLOGP 1.93
ESOL Log S -1.78
ESOL Solubility (mg/ml) 4.44
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -1.12
Ali Solubility (mg/ml) 20
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -3.16
Silicos-IT Solubility (mg/ml) 0.19
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) -7.69
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.827
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.71
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