Chemical : Phosphoric acid, mono(2-ethylhexyl) ester, potassium salt (1:2)
Casrn : 67989-97-3 |
MolName : Phosphoric acid, mono(2-ethylhexyl) ester, potassium salt (1:2) |
MolecularFormula : K.K.C8H17O4P |
Smiles : CCCCC(CC)COP([O-])([O-])=O.[K+].[K+] |
InChI : InChI=1S/C8H19O4P.2K/c1-3-5-6-8(4-2)7-12-13(9,10)11;;/h8H,3-7H2,1-2H3,(H2,9,10,11);;/q;2*+1/p-2/t8-;;/m0../s1 |
InChIK : MXDLSTFDVJKXGG-JZGIKJSDSA-L |
CanonicalSyTyLFy : b866b463842cedd |
TotalMolweight : 286.389 |
Molweight : 208.193 |
MonoisotopicMass : 208.086447 |
CLogP : -3.1982 |
CLogS : -0.407 |
H Acceptors : 4 |
TotalSurfaceArea : 168.15 |
Relative PSA : 0.33054 |
PolarSurfaceArea : 82.23 |
Druglikeness : -29.319 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.69231 |
Molecula Flexibility : 0.77545 |
Molecular Complexity : 0.45134 |
Fragments : 3 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |