Chemical : (1,1,3-Trichloro-3-cyanopropyl)phosphonic dichloride
Casrn : 39950-68-0 |
MolName : (1,1,3-Trichloro-3-cyanopropyl)phosphonic dichloride |
MolecularFormula : C4H3NOCl5P |
Smiles : N#CC(CC(P(Cl)(Cl)=O)(Cl)Cl)Cl |
InChI : InChI=1S/C4H3Cl5NOP/c5-3(2-10)1-4(6,7)12(8,9)11/h3H,1H2/t3-/m0/s1 |
InChIK : DLVFSDZCHFFPED-VKHMYHEASA-N |
CanonicalSyTyLFy : 64db4089a6ec9993 |
TotalMolweight : 289.313 |
Molweight : 289.313 |
MonoisotopicMass : 286.839486 |
CLogP : 1.6616 |
CLogS : -4.083 |
H Acceptors : 2 |
TotalSurfaceArea : 172.75 |
Relative PSA : 0.17702 |
PolarSurfaceArea : 50.67 |
Druglikeness : -23.965 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : acyl-halogenide type; Cl,Br,I on |
Shape Index : 0.58333 |
Molecula Flexibility : 0.79481 |
Molecular Complexity : 0.71107 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |