Chemical : (2,2-Bis(undecyloxy)ethyl)benzene
Casrn : 93981-52-3 |
MolName : (2,2-Bis(undecyloxy)ethyl)benzene |
MolecularFormula : C30H54O2 |
Smiles : CCCCCCCCCCCOC(Cc1ccccc1)OCCCCCCCCCCC |
InChI : InChI=1S/C30H54O2/c1-3-5-7-9-11-13-15-17-22-26-31-30(28-29-24-20-19-21-25-29)32-27-23-18-16-14-12-10-8-6-4-2/h19-21,24-25,30H,3-18,22-23,26-28H2,1-2H3 |
InChIK : FFSLFIYMXFVLQN-UHFFFAOYSA-N |
CanonicalSyTyLFy : cd0e62b430cef4cb |
TotalMolweight : 446.757 |
Molweight : 446.757 |
MonoisotopicMass : 446.41238 |
CLogP : 10.632 |
CLogS : -7.142 |
H Acceptors : 2 |
TotalSurfaceArea : 419.24 |
Relative PSA : 0.047705 |
PolarSurfaceArea : 18.46 |
Druglikeness : -21.535 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.78125 |
Molecula Flexibility : 0.5381 |
Molecular Complexity : 0.55886 |
Fragments : 1 |
Non HAtoms : 32 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 24 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 26 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |