Chemical : (2-Hydroxy-3-methoxyphenyl)(2,4,6-trimethoxyphenyl)methanone
Casrn : 6343-00-6 |
MolName : (2-Hydroxy-3-methoxyphenyl)(2,4,6-trimethoxyphenyl)methanone |
MolecularFormula : C17H18O6 |
Smiles : COc1cc(OC)c(C(c(cccc2OC)c2O)=O)c(OC)c1 |
InChI : InChI=1S/C17H18O6/c1-20-10-8-13(22-3)15(14(9-10)23-4)17(19)11-6-5-7-12(21-2)16(11)18/h5-9,18H,1-4H3 |
InChIK : HIXCOZUWCXSJDH-UHFFFAOYSA-N |
CanonicalSyTyLFy : d4a4a038d0783cf8 |
TotalMolweight : 318.324 |
Molweight : 318.324 |
MonoisotopicMass : 318.11034 |
CLogP : 2.1639 |
CLogS : -3.492 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 246.16 |
Relative PSA : 0.26869 |
PolarSurfaceArea : 74.22 |
Druglikeness : -0.94415 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.52174 |
Molecula Flexibility : 0.51284 |
Molecular Complexity : 0.77117 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |