Chemical : (2,4-Dihydroxyphenyl)[4-(dodecyloxy)-2-hydroxyphenyl]methanone
Casrn : 839728-04-0 |
MolName : (2,4-Dihydroxyphenyl)[4-(dodecyloxy)-2-hydroxyphenyl]methanone |
MolecularFormula : C25H34O5 |
Smiles : CCCCCCCCCCCCOc(cc1)cc(O)c1C(c(ccc(O)c1)c1O)=O |
InChI : InChI=1S/C25H34O5/c1-2-3-4-5-6-7-8-9-10-11-16-30-20-13-15-22(24(28)18-20)25(29)21-14-12-19(26)17-23(21)27/h12-15,17-18,26-28H,2-11,16H2,1H3 |
InChIK : BOSOAZFYDCUMTB-UHFFFAOYSA-N |
CanonicalSyTyLFy : 32338299ad9d81f5 |
TotalMolweight : 414.54 |
Molweight : 414.54 |
MonoisotopicMass : 414.240625 |
CLogP : 6.6328 |
CLogS : -5.846 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 343.44 |
Relative PSA : 0.18152 |
PolarSurfaceArea : 86.99 |
Druglikeness : -21.979 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.76667 |
Molecula Flexibility : 0.54411 |
Molecular Complexity : 0.70075 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 14 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 16 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |