Chemical : (2-(3,6-Dichloropyridazin-4-yl)-2-methylpropyl) 2-chloroacetate
Casrn : 124420-28-6 |
MolName : (2-(3,6-Dichloropyridazin-4-yl)-2-methylpropyl) 2-chloroacetate |
MolecularFormula : C10H11N2O2Cl3 |
Smiles : CC(C)(COC(CCl)=O)c1cc(Cl)nnc1Cl |
InChI : InChI=1S/C10H11Cl3N2O2/c1-10(2,5-17-8(16)4-11)6-3-7(12)14-15-9(6)13/h3H,4-5H2,1-2H3 |
InChIK : CQQOAFYDTVQMHZ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 4136a41a9c896b5d |
TotalMolweight : 297.568 |
Molweight : 297.568 |
MonoisotopicMass : 295.988609 |
CLogP : 2.6057 |
CLogS : -2.832 |
H Acceptors : 4 |
TotalSurfaceArea : 207.24 |
Relative PSA : 0.21704 |
PolarSurfaceArea : 52.08 |
Druglikeness : -4.7309 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58824 |
Molecula Flexibility : 0.56904 |
Molecular Complexity : 0.67407 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |