Chemical : (1,4-Dioxaspiro[4.4]nonan-6-yl)methanol
Casrn : 23153-74-4 |
MolName : (1,4-Dioxaspiro[4.4]nonan-6-yl)methanol |
MolecularFormula : C8H14O3 |
Smiles : OCC(CCC1)C11OCCO1 |
InChI : InChI=1S/C8H14O3/c9-6-7-2-1-3-8(7)10-4-5-11-8/h7,9H,1-6H2/t7-/m1/s1 |
InChIK : QKBNMPDZDDIKRD-SSDOTTSWSA-N |
CanonicalSyTyLFy : 30ac135c15c4f149 |
TotalMolweight : 158.196 |
Molweight : 158.196 |
MonoisotopicMass : 158.094295 |
CLogP : 0.206 |
CLogS : -1.219 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 118.32 |
Relative PSA : 0.27975 |
PolarSurfaceArea : 38.69 |
Druglikeness : -12.627 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.19178 |
Molecular Complexity : 0.69828 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |