Chemical : (2,2-dimethyl-1,3-dioxan-5-yl)methanol
Casrn : 12-5-4728 |
MolName : (2,2-dimethyl-1,3-dioxan-5-yl)methanol |
MolecularFormula : C7H14O3 |
Smiles : CC1(C)OCC(CO)CO1 |
InChI : InChI=1S/C7H14O3/c1-7(2)9-4-6(3-8)5-10-7/h6,8H,3-5H2,1-2H3 |
InChIK : BTAUZIVCHJIXAX-UHFFFAOYSA-N |
CanonicalSyTyLFy : dae3dd612103ba4 |
TotalMolweight : 146.185 |
Molweight : 146.185 |
MonoisotopicMass : 146.094295 |
CLogP : 0.1572 |
CLogS : -0.863 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 115.06 |
Relative PSA : 0.28768 |
PolarSurfaceArea : 38.69 |
Druglikeness : -4.0526 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7 |
Molecula Flexibility : 0.38491 |
Molecular Complexity : 0.56664 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |