Tris(hydroxymethyl)nitromethane
| Common Name: |
Tris(hydroxymethyl)nitromethane |
| IUPAC Name: |
2-(hydroxymethyl)-2-nitropropane-1,3-diol |
| Molecular Formula: |
C4H9NO5 |
| SMILES: |
C(C(CO)(CO)[N+](=O)[O-])O |
| Inchi: |
1S/C4H9NO5/c6-1-4(2-7,3-8)5(9)10/h6-8H,1-3H2 |
| Inchi Key: |
OLQJQHSAWMFDJE-UHFFFAOYSA-N |
| Cas No: |
126-11-4 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
4 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
3 |
| Name |
Value |
| Molecular Weight (g/mol) |
151.12 |
| Mass (g/mol) |
151.048 |
| Molar Refractivity |
32.97 |
| Net Charge |
|
| HBD |
3 |
| HBA |
5 |
| Rt Bonds |
4 |
| Rings |
|
| TPSA |
106.51 |
| Hetero Atoms |
6 |
| Heavy Atoms |
10 |
| Aromatic Heavy Atoms |
0 |
| Melting Point (°C) |
165 |
| Boiling Point (°C@760.00mm Hg) |
445.6 |
| Vapor Pressure (mmHg@25.00 °C) |
3.2 |
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
1.00 |
| LogP |
-2.021 |
| iLOGP |
0.05 |
| XLOGP3 |
-2.17 |
| WLOGP |
-2.02 |
| MLOGP |
-2.41 |
| ESOL Log S |
0.85 |
| ESOL Solubility (mg/ml) |
1080 |
| ESOL Solubility (mol/l) |
7.15 |
| ESOL Class: esol_class |
Highly soluble |
| Ali Log S |
0.46 |
| Ali Solubility (mg/ml) |
440 |
| Ali Solubility (mol/l) |
2.91 |
| Ali Class |
Highly soluble |
| Silicos-IT LogSw |
1.22 |
| Silicos-IT Solubility (mg/ml) |
2500 |
| Silicos-IT Solubility (mol/l) |
16.5 |
| Silicos-IT Class |
Soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
0 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-8.76 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.198 |
| CYP1A2 Inhibitor |
0 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
0 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
2.148 |
| 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 |
