Chemical : (2,2,2-trichloro-1,1-difluoroethyl)benzene
Casrn : 5415-66-7 |
MolName : (2,2,2-trichloro-1,1-difluoroethyl)benzene |
MolecularFormula : C8H5Cl3F2 |
Smiles : FC(C(Cl)(Cl)Cl)(c1ccccc1)F |
InChI : InChI=1S/C8H5Cl3F2/c9-8(10,11)7(12,13)6-4-2-1-3-5-6/h1-5H |
InChIK : YYGATSUMHBONFA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 95d0a7ac049f9f6f |
TotalMolweight : 245.483 |
Molweight : 245.483 |
MonoisotopicMass : 243.942487 |
CLogP : 4.0125 |
CLogS : -3.156 |
TotalSurfaceArea : 153.04 |
Druglikeness : -6.6681 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.54615 |
Molecular Complexity : 0.63444 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 5 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |