Chemical : (2,2-Bis(1-methylethoxy)ethyl)benzene
Casrn : 93805-71-1 |
MolName : (2,2-Bis(1-methylethoxy)ethyl)benzene |
MolecularFormula : C14H22O2 |
Smiles : CC(C)OC(Cc1ccccc1)OC(C)C |
InChI : InChI=1S/C14H22O2/c1-11(2)15-14(16-12(3)4)10-13-8-6-5-7-9-13/h5-9,11-12,14H,10H2,1-4H3 |
InChIK : ITNRYYFLWPMNLN-UHFFFAOYSA-N |
CanonicalSyTyLFy : 66e968f91f821190 |
TotalMolweight : 222.327 |
Molweight : 222.327 |
MonoisotopicMass : 222.16198 |
CLogP : 3.1717 |
CLogS : -3.038 |
H Acceptors : 2 |
TotalSurfaceArea : 193.56 |
Relative PSA : 0.10333 |
PolarSurfaceArea : 18.46 |
Druglikeness : -3.446 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5625 |
Molecula Flexibility : 0.56467 |
Molecular Complexity : 0.49057 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 10 |
Symmetricatoms : 7 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |