Chemical : (2,2,2-Trichloro-1-phenylethyl)propanedinitrile
Casrn : 63615-36-1 |
MolName : (2,2,2-Trichloro-1-phenylethyl)propanedinitrile |
MolecularFormula : C11H7N2Cl3 |
Smiles : N#CC(C(C(Cl)(Cl)Cl)c1ccccc1)C#N |
InChI : InChI=1S/C11H7Cl3N2/c12-11(13,14)10(9(6-15)7-16)8-4-2-1-3-5-8/h1-5,9-10H/t10-/m0/s1 |
InChIK : LVORCXICCKETCH-JTQLQIEISA-N |
CanonicalSyTyLFy : e23078c8830be81f |
TotalMolweight : 273.55 |
Molweight : 273.55 |
MonoisotopicMass : 271.967479 |
CLogP : 3.455 |
CLogS : -4.414 |
H Acceptors : 2 |
TotalSurfaceArea : 198.35 |
Relative PSA : 0.13673 |
PolarSurfaceArea : 47.58 |
Druglikeness : -7.6456 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : 1,1-dinitrile |
Shape Index : 0.5 |
Molecula Flexibility : 0.57548 |
Molecular Complexity : 0.63126 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 6 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |