Chemical : (2,5-Dihydroxy-3,6-dimethyl-2,5-dioxo-1,4,2lambda~5~,5lambda~5~-dioxadiphosphinane-3,6-diyl)bis(phosphonic acid)
Casrn : 32421-74-2 |
MolName : (2,5-Dihydroxy-3,6-dimethyl-2,5-dioxo-1,4,2lambda~5~,5lambda~5~-dioxadiphosphinane-3,6-diyl)bis(phosphonic acid) |
MolecularFormula : C4H12O12P4 |
Smiles : CC(OP(C(C)(O1)P(O)(O)=O)(O)=O)(P(O)(O)=O)P1(O)=O |
InChI : InChI=1S/C4H12O12P4/c1-3(17(5,6)7)15-20(13,14)4(2,18(8,9)10)16-19(3,11)12/h1-2H3,(H,11,12)(H,13,14)(H2,5,6,7)(H2,8,9,10) |
InChIK : HAHPKRLEQYOYCU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 291059cee64f3e08 |
TotalMolweight : 376.023 |
Molweight : 376.023 |
MonoisotopicMass : 375.927928 |
CLogP : -9.5324 |
CLogS : 1.85 |
H Acceptors : 12 |
H Donors : 6 |
TotalSurfaceArea : 198.52 |
Relative PSA : 0.83961 |
PolarSurfaceArea : 247.36 |
Druglikeness : -30.389 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4 |
Molecula Flexibility : 0.58237 |
Molecular Complexity : 0.92172 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 16 |
Electronegative Atoms : 16 |
StereoCenters : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 16 |
Symmetricatoms : 11 |
AcidicOxygens : 6 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
2 Click to Load Molecule - (2,5-Dihydroxy-3,6-dimethyl-2,5-dioxo-1,4,2lambda~5~,5lambda~5~-dioxadiphosphinane-3,6-diyl)bis(phosphonic acid)
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