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 |
|---|---|---|---|---|---|---|
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |