Chemical : Tetrapotassium ((tetradecylimino)bis(methylene))diphosphonate
Casrn : 94230-66-7 |
MolName : Tetrapotassium ((tetradecylimino)bis(methylene))diphosphonate |
MolecularFormula : K.K.K.K.C16H33NO6P2 |
Smiles : CCCCCCCCCCCCCCN(CP([O-])([O-])=O)CP([O-])([O-])=O.[K+].[K+].[K+].[K+] |
InChI : InChI=1S/C16H37NO6P2.4K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(15-24(18,19)20)16-25(21,22)23;;;;/h2-16H2,1H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4 |
InChIK : FPACRNCPUYCVEV-UHFFFAOYSA-J |
CanonicalSyTyLFy : 704ed201b4a06a04 |
TotalMolweight : 553.779 |
Molweight : 397.387 |
MonoisotopicMass : 397.178313 |
CLogP : -7.6111 |
CLogS : -2.773 |
H Acceptors : 7 |
TotalSurfaceArea : 320.12 |
Relative PSA : 0.29586 |
PolarSurfaceArea : 149.24 |
Druglikeness : -27.969 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.72 |
Molecula Flexibility : 0.62726 |
Molecular Complexity : 0.59413 |
Fragments : 5 |
Non HAtoms : 25 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 17 |
Sp3Atoms : 23 |
Symmetricatoms : 6 |
BasicNitrogens : 1 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |