Chemical : Potassium 1,5-dihydroxypentan-3-yl phosphate 2,3-dihydroxypropyl phosphate (4/1/1)
Casrn : 1319-70-6 |
MolName : Potassium 1,5-dihydroxypentan-3-yl phosphate 2,3-dihydroxypropyl phosphate (4/1/1) |
MolecularFormula : K.K.K.K.C5H11O6P.C3H7O6P |
Smiles : [O-]P([O-])(OCC(CO)O)=O.[O-]P([O-])(OC(CCO)CCO)=O.[K+].[K+].[K+].[K+] |
InChI : InChI=1S/C5H13O6P.C3H9O6P.4K/c6-3-1-5(2-4-7)11-12(8,9)10;4-1-3(5)2-9-10(6,7)8;;;;/h5-7H,1-4H2,(H2,8,9,10);3-5H,1-2H2,(H2,6,7,8);;;;/q;;4*+1/p-4/t;3-;;;;/m.0..../s1 |
InChIK : AJRDRRBLSSWSKM-BCWIXSGESA-J |
CanonicalSyTyLFy : 16a81d688b4d642e |
TotalMolweight : 524.559 |
Molweight : 198.11 |
MonoisotopicMass : 198.029327 |
CLogP : -6.2738 |
CLogS : 1.199 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 142.57 |
Relative PSA : 0.57361 |
PolarSurfaceArea : 122.69 |
Druglikeness : -22.725 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.71217 |
Molecular Complexity : 0.49698 |
Fragments : 6 |
Non HAtoms : 12 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 4 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
2 Click to Load Molecule - Potassium 1,5-dihydroxypentan-3-yl phosphate 2,3-dihydroxypropyl phosphate (4/1/1)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
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