Chemical : (1,3-Dioxolan-2-yl)acetaldehyde
Casrn : 90711-96-9 |
MolName : (1,3-Dioxolan-2-yl)acetaldehyde |
MolecularFormula : C5H8O3 |
Smiles : O=CCC1OCCO1 |
InChI : InChI=1S/C5H8O3/c6-2-1-5-7-3-4-8-5/h2,5H,1,3-4H2 |
InChIK : ZOTGJAVQDFWABL-UHFFFAOYSA-N |
CanonicalSyTyLFy : dfd3db5ece17d725 |
TotalMolweight : 116.116 |
Molweight : 116.116 |
MonoisotopicMass : 116.047345 |
CLogP : -0.4763 |
CLogS : -0.671 |
H Acceptors : 3 |
TotalSurfaceArea : 93.32 |
Relative PSA : 0.35405 |
PolarSurfaceArea : 35.53 |
Druglikeness : -9.1251 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.75 |
Molecula Flexibility : 0.57818 |
Molecular Complexity : 0.54931 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |