(E)-4,4,4-trichloro-1-(4-chlorophenyl)but-2-en-1-one
Formula:C10H6OCl4
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-4,4,4-trichloro-1-(4-chlorophenyl)but-2-en-1-one is a drug-like molecule.
| MolName | (E)-4,4,4-trichloro-1-(4-chlorophenyl)but-2-en-1-one |
| MolecularFormula | C10H6OCl4 |
| Smiles | O=C(/C=C/C(Cl)(Cl)Cl)c(cc1)ccc1Cl |
| InChI | InChI=1S/C10H6Cl4O/c11-8-3-1-7(2-4-8)9(15)5-6-10(12,13)14/h1-6H |
| InChIK | ZBZHSFZLHPVIEA-UHFFFAOYSA-N |
| TotalMolweight | 283.969 |
| Molweight | 283.969 |
| MonoisotopicMass | 281.917273 |
| CLogP | 4.2379 |
| CLogS | -4.549 |
| H Acceptors | 1 |
| TotalSurfaceArea | 189.6 |
| Relative PSA | 0.068776 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -0.09278 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 15 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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