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Dicamba

Odors

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Receptor Interaction

No receptors available
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2D Structure
3D Conformer
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General Information

Common Name: Dicamba
IUPAC Name: 3,6-dichloro-2-methoxybenzoic acid
Molecular Formula: C8H6Cl2O3
SMILES: COC1=C(C=CC(=C1C(=O)O)Cl)Cl
Inchi: 1S/C8H6Cl2O3/c1-13-7-5(10)3-2-4(9)6(7)8(11)12/h2-3H,1H3,(H,11,12)
Inchi Key: IWEDIXLBFLAXBO-UHFFFAOYSA-N
Cas No: 1918-00-9

Functional Group

Drug Likeness

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

Cross References

PubChem: 3030
Zinc: ZINC126322
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 221.04
Mass (g/mol) 219.969
Molar Refractivity 49.91
Net Charge -1
HBD 1
HBA 3
Rt Bonds 2
Rings 1
TPSA 46.53
Hetero Atoms 5
Heavy Atoms 13
Aromatic Heavy Atoms 6
Melting Point (°C) 115.00 
Boiling Point (°C@760.00mm Hg) 326.10 
Vapor Pressure (mmHg@25.00 °C) 1.25
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 2.7
iLOGP 1.70
XLOGP3 2.21
WLOGP 2.70
MLOGP 2.48
ESOL Log S -2.81
ESOL Solubility (mg/ml) 0.341
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.82
Ali Solubility (mg/ml) 0.33
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.14
Silicos-IT Solubility (mg/ml) 0.16
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) -6.08
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.863
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.762
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