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

Vinyl chloride

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Vinyl chloride
IUPAC Name: chloroethene
Molecular Formula: C2H3Cl
SMILES: C=CCl
Inchi: 1S/C2H3Cl/c1-2-3/h2H,1H2
Inchi Key: BZHJMEDXRYGGRV-UHFFFAOYSA-N
Cas No: 75-01-4

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 6338
Zinc: ZINC71772019
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 62.50
Mass (g/mol) 61.992
Molar Refractivity 16.05
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 1
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) -153.84
Boiling Point (°C@760.00mm Hg) -13.8
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 1.369
iLOGP 1.48
XLOGP3 1.48
WLOGP 1.37
MLOGP 1.22
ESOL Log S -1.16
ESOL Solubility (mg/ml) 4.32
ESOL Solubility (mol/l) 0.069
ESOL Class: esol_class Very soluble
Ali Log S -1.09
Ali Solubility (mg/ml) 5.12
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -0.78
Silicos-IT Solubility (mg/ml) 10.5
Silicos-IT Solubility (mol/l) 0.17
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -5.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.649
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.622
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