Chemical : (1,2-Dicarboxyethyl)(triphenyl)phosphanium bromide
Casrn : 64598-17-0 |
MolName : (1,2-Dicarboxyethyl)(triphenyl)phosphanium bromide |
MolecularFormula : Br.C22H20O4P |
Smiles : OC(CC(C(O)=O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=O.[Br-] |
InChI : InChI=1S/C22H19O4P.BrH/c23-21(24)16-20(22(25)26)27(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15,20H,16H2,(H-,23,24,25,26);1H/t20-;/m0./s1 |
InChIK : FWBQMKUSMHAYOC-BDQAORGHSA-N |
CanonicalSyTyLFy : ac0e9f2d8c1cc0c4 |
TotalMolweight : 459.275 |
Molweight : 379.371 |
MonoisotopicMass : 379.109922 |
CLogP : 3.931 |
CLogS : -5.131 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 280.74 |
Relative PSA : 0.18622 |
PolarSurfaceArea : 74.6 |
Druglikeness : -9.2781 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.33333 |
Molecula Flexibility : 0.51958 |
Molecular Complexity : 0.77562 |
Fragments : 2 |
Non HAtoms : 27 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 14 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |