Cobalt chloride hexahydrate
| Common Name: |
Cobalt chloride hexahydrate |
| IUPAC Name: |
cobalt(2+);dichloride;hexahydrate |
| Molecular Formula: |
Cl2CoH12O6 |
| SMILES: |
O.O.O.O.O.O.[Cl-].[Cl-].[Co+2] |
| Inchi: |
1S/2ClH.Co.6H2O/h2*1H;;6*1H2/q;;+2;;;;;;/p-2 |
| Inchi Key: |
GFHNAMRJFCEERV-UHFFFAOYSA-L |
| Cas No: |
7791-13-1 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
2 |
| Name |
Value |
| Molecular Weight (g/mol) |
237.93 |
| Mass (g/mol) |
236.934 |
| Molar Refractivity |
29.99 |
| Net Charge |
|
| HBD |
1 |
| HBA |
1 |
| Rt Bonds |
0 |
| Rings |
|
| TPSA |
55.38 |
| Hetero Atoms |
|
| Heavy Atoms |
9 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
87 |
| Boiling Point (°C@760.00mm Hg) |
100 |
| Vapor Pressure (mmHg@25.00 °C) |
24.5 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.80 |
| LogP |
|
| iLOGP |
2.42 |
| XLOGP3 |
2.95 |
| WLOGP |
2.36 |
| MLOGP |
2.30 |
| ESOL Log S |
-2.59 |
| ESOL Solubility (mg/ml) |
0.398 |
| ESOL Solubility (mol/l) |
0.003 |
| ESOL Class: esol_class |
Soluble |
| Ali Log S |
-3.04 |
| Ali Solubility (mg/ml) |
0.14 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Soluble |
| Silicos-IT LogSw |
-1.49 |
| Silicos-IT Solubility (mg/ml) |
5.05 |
| Silicos-IT Solubility (mol/l) |
0.03 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.15 |
| Bioavailability Score |
0.55 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.326 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
-0.273 |
| 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 |
