Chemical : (2,4-Dichlorobut-2-en-1-yl)benzene
Casrn : 59741-82-1 |
MolName : (2,4-Dichlorobut-2-en-1-yl)benzene |
MolecularFormula : C10H10Cl2 |
Smiles : ClCC=C(Cc1ccccc1)Cl |
InChI : InChI=1S/C10H10Cl2/c11-7-6-10(12)8-9-4-2-1-3-5-9/h1-6H,7-8H2 |
InChIK : LUPXOLWXTKDZBY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2b03919f3d847b5 |
TotalMolweight : 201.095 |
Molweight : 201.095 |
MonoisotopicMass : 200.015954 |
CLogP : 3.7666 |
CLogS : -3.523 |
TotalSurfaceArea : 156.33 |
Druglikeness : -1.2879 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : allyl/benzyl chloride |
Shape Index : 0.75 |
Molecula Flexibility : 0.58255 |
Molecular Complexity : 0.48173 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |