bis(2,4-dichlorophenyl) (E)-but-2-enedioate
Formula:C16H8O4Cl4
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
bis(2,4-dichlorophenyl) (E)-but-2-enedioate is not a drug-like molecule.
| MolName | bis(2,4-dichlorophenyl) (E)-but-2-enedioate |
| MolecularFormula | C16H8O4Cl4 |
| Smiles | O=C(/C=C/C(Oc(ccc(Cl)c1)c1Cl)=O)Oc(ccc(Cl)c1)c1Cl |
| InChI | InChI=1S/C16H8Cl4O4/c17-9-1-3-13(11(19)7-9)23-15(21)5-6-16(22)24-14-4-2-10(18)8-12(14)20/h1-8H |
| InChIK | LYENZPAFXQCIOX-UHFFFAOYSA-N |
| TotalMolweight | 406.048 |
| Molweight | 406.048 |
| MonoisotopicMass | 403.917668 |
| CLogP | 5.396 |
| CLogS | -6.104 |
| H Acceptors | 4 |
| TotalSurfaceArea | 276.7 |
| Relative PSA | 0.16653 |
| PolarSurfaceArea | 52.6 |
| Druglikeness | -6.75 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 12 |
| StereoCon |
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