(E)-4,4,4-trichloro-1-phenylbut-2-en-1-one
Formula:C10H7OCl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(E)-4,4,4-trichloro-1-phenylbut-2-en-1-one is a drug-like molecule.
| MolName | (E)-4,4,4-trichloro-1-phenylbut-2-en-1-one |
| MolecularFormula | C10H7OCl3 |
| Smiles | O=C(/C=C/C(Cl)(Cl)Cl)c1ccccc1 |
| InChI | InChI=1S/C10H7Cl3O/c11-10(12,13)7-6-9(14)8-4-2-1-3-5-8/h1-7H |
| InChIK | HNSZWPKSTHRGIE-UHFFFAOYSA-N |
| TotalMolweight | 249.524 |
| Molweight | 249.524 |
| MonoisotopicMass | 247.956246 |
| CLogP | 3.6319 |
| CLogS | -3.813 |
| H Acceptors | 1 |
| TotalSurfaceArea | 174.18 |
| Relative PSA | 0.074865 |
| PolarSurfaceArea | 17.07 |
| Druglikeness | -0.09278 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| Symmetricatoms | 4 |
| StereoCon |
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