Chemical : Phosphoric acid, dioctyl ester, potassium salt (1:1)
Casrn : 19045-78-4 |
MolName : Phosphoric acid, dioctyl ester, potassium salt (1:1) |
MolecularFormula : K.C16H34O4P |
Smiles : CCCCCCCCOP([O-])(OCCCCCCCC)=O.[K+] |
InChI : InChI=1S/C16H35O4P.K/c1-3-5-7-9-11-13-15-19-21(17,18)20-16-14-12-10-8-6-4-2;/h3-16H2,1-2H3,(H,17,18);/q;+1/p-1 |
InChIK : BEBZGUYUDTXNSQ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 7139484f167fe13b |
TotalMolweight : 360.514 |
Molweight : 321.416 |
MonoisotopicMass : 321.219472 |
CLogP : 2.8579 |
CLogS : -2.992 |
H Acceptors : 4 |
TotalSurfaceArea : 281.96 |
Relative PSA : 0.18194 |
PolarSurfaceArea : 68.4 |
Druglikeness : -51.201 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.90476 |
Molecula Flexibility : 0.62749 |
Molecular Complexity : 0.43493 |
Fragments : 2 |
Non HAtoms : 21 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 16 |
Sp3Atoms : 20 |
Symmetricatoms : 9 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |