Chemical : (2-Cyanoethoxy)(oxo)phosphaniumolate
Casrn : 118221-88-8 |
MolName : (2-Cyanoethoxy)(oxo)phosphaniumolate |
MolecularFormula : C3H4NO3P |
Smiles : N#CCCO[P+]([O-])=O |
InChI : InChI=1S/C3H5NO3P/c4-2-1-3-7-8(5)6/h8H,1,3H2 |
InChIK : JKGIWDVVHORDFT-UHFFFAOYSA-N |
CanonicalSyTyLFy : d542cf3a4481770 |
TotalMolweight : 133.043 |
Molweight : 133.043 |
MonoisotopicMass : 132.992881 |
CLogP : -2.4098 |
CLogS : 0.085 |
H Acceptors : 4 |
TotalSurfaceArea : 92.06 |
Relative PSA : 0.53921 |
PolarSurfaceArea : 67.16 |
Druglikeness : -12.859 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : phosphonium |
Shape Index : 0.875 |
Molecula Flexibility : 0.73977 |
Molecular Complexity : 0.59725 |
Fragments : 1 |
Non HAtoms : 8 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 5 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |