(3Z)-2-chloro-3-(dichlorophosphorylmethylidene)-1,4-dioxane
Formula:C5H6O3Cl3P
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(3Z)-2-chloro-3-(dichlorophosphorylmethylidene)-1,4-dioxane is a drug-like molecule.
| MolName | (3Z)-2-chloro-3-(dichlorophosphorylmethylidene)-1,4-dioxane |
| MolecularFormula | C5H6O3Cl3P |
| Smiles | O=P(/C=C1\OCCOC1Cl)(Cl)Cl |
| InChI | InChI=1S/C5H6Cl3O3P/c6-5-4(3-12(7,8)9)10-1-2-11-5/h3,5H,1-2H2/t5-/m1/s1 |
| InChIK | RULFIBINYIAUEE-RXMQYKEDSA-N |
| TotalMolweight | 251.433 |
| Molweight | 251.433 |
| MonoisotopicMass | 249.912013 |
| CLogP | 0.3082 |
| CLogS | -2.849 |
| H Acceptors | 3 |
| TotalSurfaceArea | 154.76 |
| Relative PSA | 0.23921 |
| PolarSurfaceArea | 45.34 |
| Druglikeness | -29.856 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; Cl,Br,I on N,O,P,S,Se,I; allyl/benzyl chloride |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Sp3Atoms | 6 |
| Symmetricatoms | 1 |
| StereoCon | racemate |
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