Chemical : (2,5-dimethylphenyl)(2,4,6-trimethylphenyl)methanone
Casrn : 35019-06-8 |
MolName : (2,5-dimethylphenyl)(2,4,6-trimethylphenyl)methanone |
MolecularFormula : C18H20O |
Smiles : Cc1cc(C(c2c(C)cc(C)cc2C)=O)c(C)cc1 |
InChI : InChI=1S/C18H20O/c1-11-6-7-13(3)16(10-11)18(19)17-14(4)8-12(2)9-15(17)5/h6-10H,1-5H3 |
InChIK : WVYWNVZMFUFWRG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 9306ef30624c54b3 |
TotalMolweight : 252.356 |
Molweight : 252.356 |
MonoisotopicMass : 252.151415 |
CLogP : 4.5091 |
CLogS : -5.436 |
H Acceptors : 1 |
TotalSurfaceArea : 212.07 |
Relative PSA : 0.061489 |
PolarSurfaceArea : 17.07 |
Druglikeness : -1.1727 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.52914 |
Molecular Complexity : 0.69754 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |