Chemical : (2',4'-Dimethyl[1,1'-biphenyl]-3-yl)methanol
Casrn : 805250-19-5 |
MolName : (2',4'-Dimethyl[1,1'-biphenyl]-3-yl)methanol |
MolecularFormula : C15H16O |
Smiles : Cc(cc1)cc(C)c1-c1cccc(CO)c1 |
InChI : InChI=1S/C15H16O/c1-11-6-7-15(12(2)8-11)14-5-3-4-13(9-14)10-16/h3-9,16H,10H2,1-2H3 |
InChIK : JOVVCWJITDVMNC-UHFFFAOYSA-N |
CanonicalSyTyLFy : ead01fd4d8a59d3c |
TotalMolweight : 212.291 |
Molweight : 212.291 |
MonoisotopicMass : 212.120115 |
CLogP : 3.4093 |
CLogS : -4.274 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 177.65 |
Relative PSA : 0.07374 |
PolarSurfaceArea : 20.23 |
Druglikeness : -2.2597 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.45057 |
Molecular Complexity : 0.69862 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |