3-(1,2,2-trichloroethenyl)aniline
Formula:C8H6NCl3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
3-(1,2,2-trichloroethenyl)aniline is a drug-like molecule.
| MolName | 3-(1,2,2-trichloroethenyl)aniline |
| MolecularFormula | C8H6NCl3 |
| Smiles | Nc1cccc(C(Cl)=C(Cl)Cl)c1 |
| InChI | InChI=1S/C8H6Cl3N/c9-7(8(10)11)5-2-1-3-6(12)4-5/h1-4H,12H2 |
| InChIK | FCLZQAKBHZCBDZ-UHFFFAOYSA-N |
| TotalMolweight | 222.502 |
| Molweight | 222.502 |
| MonoisotopicMass | 220.95658 |
| CLogP | 3.3732 |
| CLogS | -2.686 |
| H Acceptors | 1 |
| H Donors | 1 |
| TotalSurfaceArea | 150.96 |
| Relative PSA | 0.10115 |
| PolarSurfaceArea | 26.02 |
| Druglikeness | -1.1582 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | allyl/benzyl chloride; 1,1-dihalo-alkene; 1,2-dihalo-alkene |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 1 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Symmetricatoms | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| StereoCon |
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