Chemical : PUBCHEM_57370486
Casrn : 17026-85-6 |
MolName : PUBCHEM_57370486 |
MolecularFormula : K.C16H33O3P |
Smiles : CCCCCCCCCCCCCCCCO[P+]([O-])=O.[K+] |
InChI : InChI=1S/C16H34O3P.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-20(17)18;/h20H,2-16H2,1H3;/q;+1 |
InChIK : QYCUJAPVESHPPG-UHFFFAOYSA-N |
CanonicalSyTyLFy : 76dadcdf354d3377 |
TotalMolweight : 343.507 |
Molweight : 304.409 |
MonoisotopicMass : 304.216732 |
CLogP : 4.2518 |
CLogS : -3.277 |
H Acceptors : 3 |
TotalSurfaceArea : 261.49 |
Relative PSA : 0.13798 |
PolarSurfaceArea : 43.37 |
Druglikeness : -24.911 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.95 |
Molecula Flexibility : 0.55468 |
Molecular Complexity : 0.37701 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 16 |
Sp3Atoms : 19 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |