Chemical : (2-Ethyl-4,6-dimethylphenyl)methanol
Casrn : 97536-12-4 |
MolName : (2-Ethyl-4,6-dimethylphenyl)methanol |
MolecularFormula : C11H16O |
Smiles : CCc1c(CO)c(C)cc(C)c1 |
InChI : InChI=1S/C11H16O/c1-4-10-6-8(2)5-9(3)11(10)7-12/h5-6,12H,4,7H2,1-3H3 |
InChIK : YWBUHVWYYLXBHY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8e86aa8cde6a81e8 |
TotalMolweight : 164.247 |
Molweight : 164.247 |
MonoisotopicMass : 164.120115 |
CLogP : 2.5096 |
CLogS : -2.691 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 143.91 |
Relative PSA : 0.091029 |
PolarSurfaceArea : 20.23 |
Druglikeness : -2.5387 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.38277 |
Molecular Complexity : 0.66483 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |