Chemical : (2,3,4-Trimethoxyphenyl)acetaldehyde
Casrn : 104216-97-9 |
MolName : (2,3,4-Trimethoxyphenyl)acetaldehyde |
MolecularFormula : C11H14O4 |
Smiles : COc(ccc(CC=O)c1OC)c1OC |
InChI : InChI=1S/C11H14O4/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4-5,7H,6H2,1-3H3 |
InChIK : FQDMSPFPWVUVKY-UHFFFAOYSA-N |
CanonicalSyTyLFy : bd84db3c3884c2c5 |
TotalMolweight : 210.228 |
Molweight : 210.228 |
MonoisotopicMass : 210.08921 |
CLogP : 1.0701 |
CLogS : -1.881 |
H Acceptors : 4 |
TotalSurfaceArea : 173.34 |
Relative PSA : 0.2483 |
PolarSurfaceArea : 44.76 |
Druglikeness : -4.0687 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.45273 |
Molecular Complexity : 0.72855 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |