Chemical : Dipotassium tetrahydrogen (nitrilotris(methylene))trisphosphonate
Casrn : 3998-50-3 |
MolName : Dipotassium tetrahydrogen (nitrilotris(methylene))trisphosphonate |
MolecularFormula : K.K.C3H10NO9P3 |
Smiles : [O-]P(CN(CP(O)(O)=O)CP(O)(O)=O)([O-])=O.[K+].[K+] |
InChI : InChI=1S/C3H12NO9P3.2K/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13;;/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13);;/q;2*+1/p-2 |
InChIK : BLMZBNVBODQHHX-UHFFFAOYSA-L |
CanonicalSyTyLFy : f5c3999da3c57932 |
TotalMolweight : 375.228 |
Molweight : 297.032 |
MonoisotopicMass : 296.956845 |
CLogP : -14.59 |
CLogS : 1.054 |
H Acceptors : 10 |
H Donors : 4 |
TotalSurfaceArea : 176.85 |
Relative PSA : 0.76658 |
PolarSurfaceArea : 210.92 |
Druglikeness : -27.878 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4375 |
Molecula Flexibility : 0.79641 |
Molecular Complexity : 0.58959 |
Fragments : 3 |
Non HAtoms : 16 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
Rotatable Bond : 6 |
Sp3Atoms : 13 |
Symmetricatoms : 7 |
BasicNitrogens : 1 |
AcidicOxygens : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
2 Click to Load Molecule - Dipotassium tetrahydrogen (nitrilotris(methylene))trisphosphonate
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