Chemical : Dipotassium {[(phosphonomethyl)(3,5,5-trimethylhexyl)amino]methyl}phosphonate
Casrn : 94230-69-0 |
MolName : Dipotassium {[(phosphonomethyl)(3,5,5-trimethylhexyl)amino]methyl}phosphonate |
MolecularFormula : K.K.C11H25NO6P2 |
Smiles : CC(CCN(CP([O-])([O-])=O)CP(O)(O)=O)CC(C)(C)C.[K+].[K+] |
InChI : InChI=1S/C11H27NO6P2.2K/c1-10(7-11(2,3)4)5-6-12(8-19(13,14)15)9-20(16,17)18;;/h10H,5-9H2,1-4H3,(H2,13,14,15)(H2,16,17,18);;/q;2*+1/p-2/t10-;;/m0../s1 |
InChIK : XDNCIMPVIMWTRR-XRIOVQLTSA-L |
CanonicalSyTyLFy : 6efd5c69ea597d66 |
TotalMolweight : 407.465 |
Molweight : 329.268 |
MonoisotopicMass : 329.115713 |
CLogP : -7.7487 |
CLogS : -1.11 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 239.85 |
Relative PSA : 0.38503 |
PolarSurfaceArea : 143.58 |
Druglikeness : -28.369 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.79308 |
Molecular Complexity : 0.60067 |
Fragments : 3 |
Non HAtoms : 20 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Sp3Atoms : 18 |
Symmetricatoms : 4 |
BasicNitrogens : 1 |
AcidicOxygens : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
2 Click to Load Molecule - Dipotassium {[(phosphonomethyl)(3,5,5-trimethylhexyl)amino]methyl}phosphonate
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