1-[(E)-1,2-dichloroethenyl]sulfanylanthracene-9,10-dione
Formula:C16H8O2Cl2S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
1-[(E)-1,2-dichloroethenyl]sulfanylanthracene-9,10-dione is not a drug-like molecule.
| MolName | 1-[(E)-1,2-dichloroethenyl]sulfanylanthracene-9,10-dione |
| MolecularFormula | C16H8O2Cl2S |
| Smiles | O=C(c1c2cccc1)c1cccc(S/C(/Cl)=C\Cl)c1C2=O |
| InChI | InChI=1S/C16H8Cl2O2S/c17-8-13(18)21-12-7-3-6-11-14(12)16(20)10-5-2-1-4-9(10)15(11)19/h1-8H |
| InChIK | MLOALLBQWLSMMF-UHFFFAOYSA-N |
| TotalMolweight | 335.21 |
| Molweight | 335.21 |
| MonoisotopicMass | 333.962204 |
| CLogP | 5.1921 |
| CLogS | -6.963 |
| H Acceptors | 2 |
| TotalSurfaceArea | 228.06 |
| Relative PSA | 0.19105 |
| PolarSurfaceArea | 59.44 |
| Druglikeness | -0.1593 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | 1,2-dihalo-alkene |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| StereoCon |
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1 - 1-[(E)-1,2-dichloroethenyl]sulfanylanthracene-9,10-dione | 2 - 1-[(E)-1,2-dichloroethenyl]sulfanylanthracene-9,10-dione
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