Chemical : 3,6,9,12,15-Pentaoxapentacosan-1-ol, dihydrogen phosphate, dipotassium salt
Casrn : 68480-00-2 |
MolName : 3,6,9,12,15-Pentaoxapentacosan-1-ol, dihydrogen phosphate, dipotassium salt |
MolecularFormula : K.K.C20H41O9P |
Smiles : CCCCCCCCCCOCCOCCOCCOCCOCCOP([O-])([O-])=O.[K+].[K+] |
InChI : InChI=1S/C20H43O9P.2K/c1-2-3-4-5-6-7-8-9-10-24-11-12-25-13-14-26-15-16-27-17-18-28-19-20-29-30(21,22)23;;/h2-20H2,1H3,(H2,21,22,23);;/q;2*+1/p-2 |
InChIK : SQNHAXVEHGXIRM-UHFFFAOYSA-L |
CanonicalSyTyLFy : 7ac5b78795b0d17 |
TotalMolweight : 534.707 |
Molweight : 456.511 |
MonoisotopicMass : 456.248822 |
CLogP : -2.5158 |
CLogS : -0.662 |
H Acceptors : 9 |
TotalSurfaceArea : 386.03 |
Relative PSA : 0.2735 |
PolarSurfaceArea : 128.38 |
Druglikeness : -58.995 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.93333 |
Molecula Flexibility : 0.7014 |
Molecular Complexity : 0.45984 |
Fragments : 3 |
Non HAtoms : 30 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 25 |
Sp3Atoms : 29 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
2 Click to Load Molecule - 3,6,9,12,15-Pentaoxapentacosan-1-ol, dihydrogen phosphate, dipotassium salt
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