Chemical : 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy-, lanthanum(3+) salt (3:2)
Casrn : 32607-23-1 |
MolName : 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy-, lanthanum(3+) salt (3:2) |
MolecularFormula : La.La.C6O4Cl2.C6O4Cl2.C6O4Cl2 |
Smiles : [O-]C(C(C(Cl)=C(C1=O)[O-])=O)=C1Cl.[O-]C(C(C(Cl)=C(C1=O)[O-])=O)=C1Cl.[O-]C(C(C(Cl)=C(C1=O)[O-])=O)=C1Cl.[La+3].[La+3] |
InChI : InChI=1S/3C6H2Cl2O4.2La/c3*7-1-3(9)5(11)2(8)6(12)4(1)10;;/h3*9,12H;;/q;;;2*+3/p-6 |
InChIK : XFCYTTPBGABCBW-UHFFFAOYSA-H |
CanonicalSyTyLFy : 90935725e1297623 |
TotalMolweight : 898.724 |
Molweight : 206.968 |
MonoisotopicMass : 205.917364 |
CLogP : -4.2286 |
CLogS : -2.242 |
H Acceptors : 4 |
TotalSurfaceArea : 127.24 |
Relative PSA : 0.42942 |
PolarSurfaceArea : 80.26 |
Druglikeness : -1.3895 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : 2-halo-enone; 3-halo-enone |
Shape Index : 0.5 |
Molecula Flexibility : 0.17991 |
Molecular Complexity : 0.78642 |
Fragments : 5 |
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 |
|---|---|---|---|---|---|---|
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
2 Click to Load Molecule - 2,5-Cyclohexadiene-1,4-dione, 2,5-dichloro-3,6-dihydroxy-, lanthanum(3+) salt (3:2)
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