Chemical : (2,5-Diethyloxan-2-yl)methanol
Casrn : 84642-63-7 |
MolName : (2,5-Diethyloxan-2-yl)methanol |
MolecularFormula : C10H20O2 |
Smiles : CCC1COC(CC)(CO)CC1 |
InChI : InChI=1S/C10H20O2/c1-3-9-5-6-10(4-2,8-11)12-7-9/h9,11H,3-8H2,1-2H3 |
InChIK : JNABADRJMWPQMU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 755c0d6aa982e93 |
TotalMolweight : 172.267 |
Molweight : 172.267 |
MonoisotopicMass : 172.14633 |
CLogP : 1.7621 |
CLogS : -1.941 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 146.34 |
Relative PSA : 0.15785 |
PolarSurfaceArea : 29.46 |
Druglikeness : -4.4775 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.5701 |
Molecular Complexity : 0.61059 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 12 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |