Chemical : Phosphoric acid, monobutyl ester, potassium salt (1:2)
Casrn : 26290-70-0 |
MolName : Phosphoric acid, monobutyl ester, potassium salt (1:2) |
MolecularFormula : K.K.C4H9O4P |
Smiles : CCCCOP([O-])([O-])=O.[K+].[K+] |
InChI : InChI=1S/C4H11O4P.2K/c1-2-3-4-8-9(5,6)7;;/h2-4H2,1H3,(H2,5,6,7);;/q;2*+1/p-2 |
InChIK : ASQKVSNYBNCYBV-UHFFFAOYSA-L |
CanonicalSyTyLFy : b59d51542b4c53bf |
TotalMolweight : 230.281 |
Molweight : 152.085 |
MonoisotopicMass : 152.023847 |
CLogP : -4.7797 |
CLogS : 0.563 |
H Acceptors : 4 |
TotalSurfaceArea : 115.87 |
Relative PSA : 0.47968 |
PolarSurfaceArea : 82.23 |
Druglikeness : -29.301 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.77778 |
Molecula Flexibility : 0.74539 |
Molecular Complexity : 0.48648 |
Fragments : 3 |
Non HAtoms : 9 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Sp3Atoms : 8 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |