Chemical : (1,4,4-Trichlorobut-3-en-2-yl)benzene
Casrn : 62098-03-7 |
MolName : (1,4,4-Trichlorobut-3-en-2-yl)benzene |
MolecularFormula : C10H9Cl3 |
Smiles : ClCC(C=C(Cl)Cl)c1ccccc1 |
InChI : InChI=1S/C10H9Cl3/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-6,9H,7H2/t9-/m1/s1 |
InChIK : IFMDXEMBXFJDHR-SECBINFHSA-N |
CanonicalSyTyLFy : ab94194165baa500 |
TotalMolweight : 235.54 |
Molweight : 235.54 |
MonoisotopicMass : 233.976981 |
CLogP : 4.7541 |
CLogS : -4.137 |
TotalSurfaceArea : 170.49 |
Druglikeness : -1.1919 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : 1,1-dihalo-alkene |
Shape Index : 0.61538 |
Molecula Flexibility : 0.50019 |
Molecular Complexity : 0.57762 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 3 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |