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

Chlorine

Odors

Receptor Interaction

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

Odor Profile

Threshold: 0.31 ppm

General Information

Common Name: Chlorine
IUPAC Name: molecular chlorine
Molecular Formula: Cl2
SMILES: ClCl
Inchi: 1S/Cl2/c1-2
Inchi Key: KZBUYRJDOAKODT-UHFFFAOYSA-N
Cas No: 7782-50-5

Functional Group

Drug Likeness

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

Cross References

PubChem: 24526
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 70.91
Mass (g/mol) 69.938
Molar Refractivity 11.71
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms
Heavy Atoms 2
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) -34.6
Vapor Pressure (mmHg@25.00 °C) 6447.208
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP 1.6
iLOGP 2.67
XLOGP3 3.25
WLOGP 2.88
MLOGP 2.49
ESOL Log S -2.44
ESOL Solubility (mg/ml) 0.559
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -3.28
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.00
Silicos-IT Solubility (mg/ml) 1.53
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.125
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.23
Carcinogenicity (Binary) 1
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