Chemical : (2,2-Dipentadecyl-1,3-dioxolan-4-yl)methyl dihydrogen phosphate
Casrn : 76749-50-3 |
MolName : (2,2-Dipentadecyl-1,3-dioxolan-4-yl)methyl dihydrogen phosphate |
MolecularFormula : C34H69O6P |
Smiles : CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)OC(COP(O)(O)=O)CO1 |
InChI : InChI=1S/C34H69O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(38-31-33(40-34)32-39-41(35,36)37)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3,(H2,35,36,37)/t33-/m1/s1 |
InChIK : PJHZFMVFJHDRIA-MGBGTMOVSA-N |
CanonicalSyTyLFy : 444e0e7fa2c6e6a |
TotalMolweight : 604.89 |
Molweight : 604.89 |
MonoisotopicMass : 604.483177 |
CLogP : 9.35 |
CLogS : -6.791 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 526.7 |
Relative PSA : 0.13902 |
PolarSurfaceArea : 95.03 |
Druglikeness : -36.953 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.7561 |
Molecula Flexibility : 0.58647 |
Molecular Complexity : 0.68976 |
Fragments : 1 |
Non HAtoms : 41 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 31 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 40 |
Symmetricatoms : 16 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |