Chemical : 5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-, dipotassium salt
Casrn : 13021-40-4 |
MolName : 5-Cyclohexene-1,2,3,4-tetrone, 5,6-dihydroxy-, dipotassium salt |
MolecularFormula : K.K.C6O6 |
Smiles : [O-]C(C(C(C(C1=O)=O)=O)=O)=C1[O-].[K+].[K+] |
InChI : InChI=1S/C6H2O6.2K/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h7-8H;;/q;2*+1/p-2 |
InChIK : NEWIILAQDSMNML-UHFFFAOYSA-L |
CanonicalSyTyLFy : b9f3422a4ddfb796 |
TotalMolweight : 246.256 |
Molweight : 168.06 |
MonoisotopicMass : 167.96949 |
CLogP : -6.2086 |
CLogS : -0.392 |
H Acceptors : 6 |
TotalSurfaceArea : 108.98 |
Relative PSA : 0.74069 |
PolarSurfaceArea : 114.4 |
Druglikeness : -5.2799 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.18577 |
Molecular Complexity : 0.78492 |
Fragments : 3 |
Non HAtoms : 12 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 2 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |