Chemical : Tetrapotassium ((octylimino)bis(methylene))bisphosphonate
Casrn : 94230-74-7 |
MolName : Tetrapotassium ((octylimino)bis(methylene))bisphosphonate |
MolecularFormula : K.K.K.K.C10H21NO6P2 |
Smiles : CCCCCCCCN(CP([O-])([O-])=O)CP([O-])([O-])=O.[K+].[K+].[K+].[K+] |
InChI : InChI=1S/C10H25NO6P2.4K/c1-2-3-4-5-6-7-8-11(9-18(12,13)14)10-19(15,16)17;;;;/h2-10H2,1H3,(H2,12,13,14)(H2,15,16,17);;;;/q;4*+1/p-4 |
InChIK : PUONZEIQHJRVRU-UHFFFAOYSA-J |
CanonicalSyTyLFy : 2fbd44cc15cfc17 |
TotalMolweight : 469.618 |
Molweight : 313.226 |
MonoisotopicMass : 313.084413 |
CLogP : -10.337 |
CLogS : -1.153 |
H Acceptors : 7 |
TotalSurfaceArea : 237.56 |
Relative PSA : 0.39868 |
PolarSurfaceArea : 149.24 |
Druglikeness : -27.969 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.63158 |
Molecula Flexibility : 0.70804 |
Molecular Complexity : 0.58006 |
Fragments : 5 |
Non HAtoms : 19 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 11 |
Sp3Atoms : 17 |
Symmetricatoms : 6 |
BasicNitrogens : 1 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |