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

Chlordecone

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Chlordecone
IUPAC Name: 1,2,3,4,6,7,8,9,10,10-decachloropentacyclo[5.3.0.02,6.03,9.04,8]decan-5-one
Molecular Formula: C10Cl10O
SMILES: C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
Inchi: 1S/C10Cl10O/c11-2-1(21)3(12)6(15)4(2,13)8(17)5(2,14)7(3,16)9(6,18)10(8,19)20
Inchi Key: LHHGDZSESBACKH-UHFFFAOYSA-N
Cas No: 143-50-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 299
Zinc: ZINC100064026
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 490.64
Mass (g/mol) 485.683
Molar Refractivity 88.12
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 6
TPSA 17.07
Hetero Atoms 11
Heavy Atoms 21
Aromatic Heavy Atoms 0
Melting Point (°C) 350
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C) 2.25X10-7
Vapor Density (Air =1) 16.94
Fraction Csp3 0.90
LogP 4.618
iLOGP 1.78
XLOGP3 5.41
WLOGP 4.62
MLOGP 4.86
ESOL Log S -6.29
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Poorly soluble
Ali Log S -5.52
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -8.41
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.45
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.289
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.833
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Danger
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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