Chemical : (2,2,2-Triethoxyethyl)cyclohexane
Casrn : 55844-56-9 |
MolName : (2,2,2-Triethoxyethyl)cyclohexane |
MolecularFormula : C14H28O3 |
Smiles : CCOC(CC1CCCCC1)(OCC)OCC |
InChI : InChI=1S/C14H28O3/c1-4-15-14(16-5-2,17-6-3)12-13-10-8-7-9-11-13/h13H,4-12H2,1-3H3 |
InChIK : MMCOXCUQVCURRF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 93af03b5a8133076 |
TotalMolweight : 244.373 |
Molweight : 244.373 |
MonoisotopicMass : 244.203845 |
CLogP : 3.6593 |
CLogS : -2.858 |
H Acceptors : 3 |
TotalSurfaceArea : 213.53 |
Relative PSA : 0.1405 |
PolarSurfaceArea : 27.69 |
Druglikeness : -26.47 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : orthoester/acid |
Shape Index : 0.52941 |
Molecula Flexibility : 0.5643 |
Molecular Complexity : 0.55886 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 8 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 17 |
Symmetricatoms : 8 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |