bis(2,2,2-tribromoethyl) (E)-but-2-enedioate
Formula:C8H6O4Br6
Mutagenic:low
Tumorigenic:high
Reproductive Effective:low
bis(2,2,2-tribromoethyl) (E)-but-2-enedioate is not a drug-like molecule.
| MolName | bis(2,2,2-tribromoethyl) (E)-but-2-enedioate |
| MolecularFormula | C8H6O4Br6 |
| Smiles | O=C(/C=C/C(OCC(Br)(Br)Br)=O)OCC(Br)(Br)Br |
| InChI | InChI=1S/C8H6Br6O4/c9-7(10,11)3-17-5(15)1-2-6(16)18-4-8(12,13)14/h1-2H,3-4H2 |
| InChIK | OCIXHMUXWXVRQM-UHFFFAOYSA-N |
| TotalMolweight | 645.556 |
| Molweight | 645.556 |
| MonoisotopicMass | 639.536626 |
| CLogP | 4.4246 |
| CLogS | -4.356 |
| H Acceptors | 4 |
| TotalSurfaceArea | 255.62 |
| Relative PSA | 0.18027 |
| PolarSurfaceArea | 52.6 |
| Druglikeness | -12.261 |
| Mutagenic | low |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | sec./tert. alkyl-bromide/iodide |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 8 |
| Sp3Atoms | 6 |
| Symmetricatoms | 11 |
| StereoCon |
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