Chemical : (2,3-Dichlorophenyl)acetaldehyde
Casrn : 114686-81-6 |
MolName : (2,3-Dichlorophenyl)acetaldehyde |
MolecularFormula : C8H6OCl2 |
Smiles : O=CCc1cccc(Cl)c1Cl |
InChI : InChI=1S/C8H6Cl2O/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3,5H,4H2 |
InChIK : BTRPFUUMJDFUAF-UHFFFAOYSA-N |
CanonicalSyTyLFy : 7818d8aa563141de |
TotalMolweight : 189.041 |
Molweight : 189.041 |
MonoisotopicMass : 187.979569 |
CLogP : 2.4921 |
CLogS : -3.299 |
H Acceptors : 1 |
TotalSurfaceArea : 137.4 |
Relative PSA : 0.094905 |
PolarSurfaceArea : 17.07 |
Druglikeness : -4.1484 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.63636 |
Molecula Flexibility : 0.38898 |
Molecular Complexity : 0.70527 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |