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Aroclor 1016

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Aroclor 1016
IUPAC Name: 1,3-dichloro-5-(3-chlorophenyl)benzene
Molecular Formula: C12H7Cl3
SMILES: C1=CC(=CC(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl
Inchi: 1S/C12H7Cl3/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-7H
Inchi Key: RIBGNAJQTOXRDK-UHFFFAOYSA-N
Cas No: 38444-87-0

Functional Group

Drug Likeness

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

Cross References

PubChem: 38037
Zinc: ZINC2007782
OdoRactor: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 257.54
Mass (g/mol) 255.961
Molar Refractivity 66.91
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 2
TPSA 0.00
Hetero Atoms 3
Heavy Atoms 15
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 5.314
iLOGP 3.06
XLOGP3 5.81
WLOGP 5.31
MLOGP 5.47
ESOL Log S -5.62
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -5.58
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.77
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -3.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.817
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.37
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0