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Phenylmercuric acetate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Phenylmercuric acetate
IUPAC Name: acetyloxy(phenyl)mercury
Molecular Formula: C8H8HgO2
SMILES: CC(=O)O[Hg]C1=CC=CC=C1
Inchi: 1S/C6H5.C2H4O2.Hg/c1-2-4-6-5-3-1;1-2(3)4;/h1-5H;1H3,(H,3,4);/q;;+1/p-1
Inchi Key: XEBWQGVWTUSTLN-UHFFFAOYSA-M
Cas No: 62-38-4

Functional Group

Drug Likeness

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

Cross References

PubChem: 16682730
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 336.74
Mass (g/mol) 338.023
Molar Refractivity 38.03
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 149
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1) 11.6
Fraction Csp3 0.12
LogP
iLOGP 0.00
XLOGP3 1.87
WLOGP 0.87
MLOGP 1.66
ESOL Log S -3.31
ESOL Solubility (mg/ml) 0.164
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -2.04
Ali Solubility (mg/ml) 3.04
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.13
Silicos-IT Solubility (mg/ml) 0.25
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.03
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.681
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.233
Carcinogenicity (Binary) 0
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