Chemical : (2R)-1,1,1-Trichloro-6-phenylhex-5-en-3-yn-2-ol
Casrn : 819851-04-2 |
MolName : (2R)-1,1,1-Trichloro-6-phenylhex-5-en-3-yn-2-ol |
MolecularFormula : C12H9OCl3 |
Smiles : O[C@@H](C(Cl)(Cl)Cl)C#CC=Cc1ccccc1 |
InChI : InChI=1S/C12H9Cl3O/c13-12(14,15)11(16)9-5-4-8-10-6-2-1-3-7-10/h1-4,6-8,11,16H/t11-/m1/s1 |
InChIK : LWPDXFWNHFKCPU-LLVKDONJSA-N |
CanonicalSyTyLFy : 77eddd96d03607b6 |
TotalMolweight : 275.561 |
Molweight : 275.561 |
MonoisotopicMass : 273.971896 |
CLogP : 4.1683 |
CLogS : -5.782 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 205.08 |
Relative PSA : 0.063878 |
PolarSurfaceArea : 20.23 |
Druglikeness : -4.1975 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.6875 |
Molecula Flexibility : 0.44561 |
Molecular Complexity : 0.46544 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |