Chemical : (1R,2S)-1-Chloro-2-(trichloromethyl)cyclohexane
Casrn : 55756-67-7 |
MolName : (1R,2S)-1-Chloro-2-(trichloromethyl)cyclohexane |
MolecularFormula : C7H10Cl4 |
Smiles : Cl[C@H](CCCC1)[C@H]1C(Cl)(Cl)Cl |
InChI : InChI=1S/C7H10Cl4/c8-6-4-2-1-3-5(6)7(9,10)11/h5-6H,1-4H2/t5-,6+/m0/s1 |
InChIK : SQMLDZKFEVOIOM-NTSWFWBYSA-N |
CanonicalSyTyLFy : 60192d40e045fb0a |
TotalMolweight : 235.968 |
Molweight : 235.968 |
MonoisotopicMass : 233.953658 |
CLogP : 4.0508 |
CLogS : -3.838 |
TotalSurfaceArea : 152.13 |
Druglikeness : -6.3308 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.50097 |
Molecular Complexity : 0.73778 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |