Tetrachlorophthalic anhydride
| Common Name: |
Tetrachlorophthalic anhydride |
| IUPAC Name: |
4,5,6,7-tetrachloro-2-benzofuran-1,3-dione |
| Molecular Formula: |
C8Cl4O3 |
| SMILES: |
C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O |
| Inchi: |
1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11 |
| Inchi Key: |
AUHHYELHRWCWEZ-UHFFFAOYSA-N |
| Cas No: |
117-08-8 |
| Name |
Value |
| Lipinski Violations |
0 |
| Ghose Violations |
1 |
| Veber Violations |
0 |
| Egan Violations |
0 |
| Muegge Violations |
0 |
| Name |
Value |
| Molecular Weight (g/mol) |
285.90 |
| Mass (g/mol) |
283.86 |
| Molar Refractivity |
56.23 |
| Net Charge |
|
| HBD |
|
| HBA |
3 |
| Rt Bonds |
0 |
| Rings |
2 |
| TPSA |
43.37 |
| Hetero Atoms |
7 |
| Heavy Atoms |
15 |
| Aromatic Heavy Atoms |
6 |
| Melting Point (°C) |
255-256.5 |
| Boiling Point (°C@760.00mm Hg) |
371 |
| Vapor Pressure (mmHg@25.00 °C) |
|
| Vapor Density (Air =1) |
|
| Fraction Csp3 |
0.00 |
| LogP |
3.611 |
| iLOGP |
1.43 |
| XLOGP3 |
3.80 |
| WLOGP |
3.61 |
| MLOGP |
3.92 |
| ESOL Log S |
-4.30 |
| ESOL Solubility (mg/ml) |
0.014 |
| ESOL Solubility (mol/l) |
0 |
| ESOL Class: esol_class |
Moderately soluble |
| Ali Log S |
-4.41 |
| Ali Solubility (mg/ml) |
0.01 |
| Ali Solubility (mol/l) |
0 |
| Ali Class |
Moderately soluble |
| Silicos-IT LogSw |
-4.93 |
| Silicos-IT Solubility (mg/ml) |
0 |
| Silicos-IT Solubility (mol/l) |
0 |
| Silicos-IT Class |
Moderately soluble |
| Name |
Value |
| GI Absorption |
High |
| BBB Permeable |
1 |
| PgP Substrate |
0 |
| Log Kp (cm/s) |
-5.35 |
| Bioavailability Score |
0.55 |
| Caco2 |
0 |
| Human Intestinal Absorption |
1 |
| Plasm Protein Binding |
0.853 |
| CYP1A2 Inhibitor |
1 |
| CYP2C19 Inhibitor |
0 |
| CYP2C9 Inhibitor |
1 |
| CYP2D6 inhibitor |
0 |
| CYP3A4 inhibitor |
0 |
| Ames mutagenesis |
0 |
| Acute Oral Toxicity |
1.919 |
| Carcinogenicity (Binary) |
0 |
| Carcinogenicity (Trinary) |
Non-required |
| Eye Irritation |
1 |
| Hepatotoxicity |
0 |
| Androgen Receptor Binding |
0 |
| Aromatase Binding |
0 |
| Estrogen Receptor Binding |
1 |
| 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 |
