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Zinc phenolsulfonate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Zinc phenolsulfonate
IUPAC Name: zinc;4-hydroxybenzenesulfonate
Molecular Formula: C12H10O8S2Zn
SMILES: C1=CC(=CC=C1O)S(=O)(=O)[O-].C1=CC(=CC=C1O)S(=O)(=O)[O-].[Zn+2]
Inchi: 1S/2C6H6O4S.Zn/c2*7-5-1-3-6(4-2-5)11(8,9)10;/h2*1-4,7H,(H,8,9,10);/q;;+2/p-2
Inchi Key: ZNVKGUVDRSSWHV-UHFFFAOYSA-L
Cas No: 127-82-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 31391
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 411.71
Mass (g/mol) 409.911
Molar Refractivity 72.94
Net Charge
HBD 2
HBA 8
Rt Bonds 2
Rings
TPSA 171.62
Hetero Atoms
Heavy Atoms 23
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
iLOGP -39.78
XLOGP3 0.52
WLOGP 2.75
MLOGP 0.93
ESOL Log S -2.97
ESOL Solubility (mg/ml) 0.437
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.69
Ali Solubility (mg/ml) 0.08
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.17
Silicos-IT Solubility (mg/ml) 27.9
Silicos-IT Solubility (mol/l) 0.07
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -8.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.678
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.913
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
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