Chemical : Heptapotassium hydrogen (hexane-1,6-diylbis(nitrilobis(methylene)))tetrakisphosphonate
Casrn : 94023-21-9 |
MolName : Heptapotassium hydrogen (hexane-1,6-diylbis(nitrilobis(methylene)))tetrakisphosphonate |
MolecularFormula : K.K.K.K.K.K.K.C10H20N2O12P4.H |
Smiles : [O-]P(CN(CCCCCCN(CP([O-])([O-])=O)CP([O-])([O-])=O)CP([O-])([O-])=O)([O-])=O.[H+].[K+].[K+].[K+].[K+].[K+].[K+].[K+] |
InChI : InChI=1S/C10H28N2O12P4.7K/c13-25(14,15)7-11(8-26(16,17)18)5-3-1-2-4-6-12(9-27(19,20)21)10-28(22,23)24;;;;;;;/h1-10H2,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24);;;;;;;/q;7*+1/p-7 |
InChIK : MZEXUDZWBOOGHK-UHFFFAOYSA-G |
CanonicalSyTyLFy : c9528094f8173c02 |
TotalMolweight : 758.861 |
Molweight : 484.167 |
MonoisotopicMass : 483.996676 |
CLogP : -25.287 |
CLogS : 0.838 |
H Acceptors : 14 |
TotalSurfaceArea : 327.02 |
Relative PSA : 0.57923 |
PolarSurfaceArea : 298.48 |
Druglikeness : -15.15 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.7236 |
Molecular Complexity : 0.63297 |
Fragments : 9 |
Non HAtoms : 28 |
NonCHAtoms : 18 |
Electronegative Atoms : 18 |
Rotatable Bond : 15 |
Sp3Atoms : 24 |
Symmetricatoms : 20 |
BasicNitrogens : 2 |
AcidicOxygens : 8 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
2 Click to Load Molecule - Heptapotassium hydrogen (hexane-1,6-diylbis(nitrilobis(methylene)))tetrakisphosphonate
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