Chemical : Potassium S-(1,4-diethoxy-1,4-dioxobutan-2-yl) O-methyl phosphorodithioate
Casrn : 34417-70-4 |
MolName : Potassium S-(1,4-diethoxy-1,4-dioxobutan-2-yl) O-methyl phosphorodithioate |
MolecularFormula : K.C9H16O6PS2 |
Smiles : CCOC(CC(C(OCC)=O)SP([O-])(OC)=S)=O.[K+] |
InChI : InChI=1S/C9H17O6PS2.K/c1-4-14-8(10)6-7(9(11)15-5-2)18-16(12,17)13-3;/h7H,4-6H2,1-3H3,(H,12,17);/q;+1/p-1 |
InChIK : SAIRUODEKKLTFF-UHFFFAOYSA-M |
CanonicalSyTyLFy : 1c6a2735deb715e0 |
TotalMolweight : 354.424 |
Molweight : 315.326 |
MonoisotopicMass : 315.012592 |
CLogP : -0.656 |
CLogS : -1.976 |
H Acceptors : 6 |
TotalSurfaceArea : 233.31 |
Relative PSA : 0.51361 |
PolarSurfaceArea : 152.09 |
Druglikeness : -11.482 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.78887 |
Molecular Complexity : 0.67407 |
Fragments : 2 |
Non HAtoms : 18 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
StereoCenters : 2 |
Rotatable Bond : 10 |
Sp3Atoms : 14 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
2 Click to Load Molecule - Potassium S-(1,4-diethoxy-1,4-dioxobutan-2-yl) O-methyl phosphorodithioate
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