Chemical : Pentane-2,4-dione, monopotassium salt
Casrn : 19393-11-4 |
MolName : Pentane-2,4-dione, monopotassium salt |
MolecularFormula : K.C5H7O2 |
Smiles : CC([CH-]C(C)=O)=O.[K+] |
InChI : InChI=1S/C5H7O2.K/c1-4(6)3-5(2)7;/h3H,1-2H3;/q-1;+1 |
InChIK : WARGEQHDZDMUQJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : bc4a0c572ca1b127 |
TotalMolweight : 138.207 |
Molweight : 99.1086 |
MonoisotopicMass : 99.044605 |
CLogP : -0.22 |
CLogS : -1.098 |
H Acceptors : 2 |
TotalSurfaceArea : 73.52 |
Relative PSA : 0.35473 |
PolarSurfaceArea : 34.14 |
Druglikeness : -2.2725 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.72146 |
Molecular Complexity : 0.59725 |
Fragments : 2 |
Non HAtoms : 7 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Sp3Atoms : 3 |
Symmetricatoms : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |