Bis(2-ethylhexyl) hydrogen phosphate
| Common Name: |
Bis(2-ethylhexyl) hydrogen phosphate |
| IUPAC Name: |
bis(2-ethylhexyl) hydrogen phosphate |
| Molecular Formula: |
C16H35O4P |
| SMILES: |
CCCCC(CC)COP(=O)(O)OCC(CC)CCCC |
| Inchi: |
1S/C16H35O4P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3,(H,17,18) |
| Inchi Key: |
SEGLCEQVOFDUPX-UHFFFAOYSA-N |
| Cas No: |
298-07-7 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
0 |
| Veber Violations |
1 |
| Egan Violations |
0 |
| Muegge Violations |
1 |
| Name |
Value |
| Molecular Weight (g/mol) |
322.42 |
| Mass (g/mol) |
322.227 |
| Molar Refractivity |
91.02 |
| Net Charge |
-1 |
| HBD |
1 |
| HBA |
4 |
| Rt Bonds |
14 |
| Rings |
|
| TPSA |
65.57 |
| Hetero Atoms |
5 |
| Heavy Atoms |
21 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
-50 |
| Boiling Point (°C@760.00mm Hg) |
155 at 0.015 mm Hg |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
5.553 |
| iLOGP |
3.77 |
| XLOGP3 |
5.24 |
| WLOGP |
5.55 |
| MLOGP |
3.27 |
| ESOL Log S |
-4.22 |
| ESOL Solubility (mg/ml) |
0.02 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-6.37 |
| Ali Solubility (mg/ml) |
0 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Poorly soluble |
| Silicos-IT LogSw |
-4.47 |
| Silicos-IT Solubility (mg/ml) |
0.01 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
1 |
| Log Kp (cm/s) |
-4.55 |
| Bioavailability Score |
0.85 |
| Caco2 |
1 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.984 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
1 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.255 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
1 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| Glucocorticoid Receptor Binding |
0 |
| Thyroid Receptor Binding |
1 |
| BRCP inhibitor |
0 |
| BSEP inhibitor |
0 |
| OATP1B1 inhibitor |
1 |
| OATP1B3 inhibitor |
1 |
| OATP2B1 inhibitor |
0 |
| OCT1 inhibitor |
0 |
| OCT2 inhibitor |
0 |
