bis(2,4,5-trichlorophenyl) (E)-but-2-enedioate
Formula:C16H6O4Cl6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
bis(2,4,5-trichlorophenyl) (E)-but-2-enedioate is not a drug-like molecule.
| MolName | bis(2,4,5-trichlorophenyl) (E)-but-2-enedioate |
| MolecularFormula | C16H6O4Cl6 |
| Smiles | O=C(/C=C/C(Oc(c(Cl)c1)cc(Cl)c1Cl)=O)Oc(cc(c(Cl)c1)Cl)c1Cl |
| InChI | InChI=1S/C16H6Cl6O4/c17-7-3-11(21)13(5-9(7)19)25-15(23)1-2-16(24)26-14-6-10(20)8(18)4-12(14)22/h1-6H |
| InChIK | GHJZIDRFKVQFSP-UHFFFAOYSA-N |
| TotalMolweight | 474.938 |
| Molweight | 474.938 |
| MonoisotopicMass | 471.839722 |
| CLogP | 6.608 |
| CLogS | -7.576 |
| H Acceptors | 4 |
| TotalSurfaceArea | 307.54 |
| Relative PSA | 0.14983 |
| PolarSurfaceArea | 52.6 |
| Druglikeness | -6.75 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | polyhalo aromatic ring; polyhalo aromatic ring |
| Shape Index | 0.61538 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 13 |
| StereoCon |
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