Chemical : NSC248650
Casrn : 53764-50-4 |
MolName : NSC248650 |
MolecularFormula : Mo.Mo.C6H2O2Cl4.C6H2O2Cl4.C6H2O2Cl4.C6H2O2Cl4.C6H2O2Cl4.C6H2O2Cl4 |
Smiles : Oc(c(O)c(c(Cl)c1Cl)Cl)c1Cl.Oc(c(O)c(c(Cl)c1Cl)Cl)c1Cl.Oc(c(O)c(c(Cl)c1Cl)Cl)c1Cl.Oc(c(O)c(c(Cl)c1Cl)Cl)c1Cl.Oc(c(O)c(c(Cl)c1Cl)Cl)c1Cl.Oc(c(O)c(c(Cl)c1Cl)Cl)c1Cl.[Mo].[Mo] |
InChI : InChI=1S/6C6H2Cl4O2.2Mo/c6*7-1-2(8)4(10)6(12)5(11)3(1)9;;/h6*11-12H;; |
InChIK : JEYSFKVFNMQUCT-UHFFFAOYSA-N |
CanonicalSyTyLFy : ee6b241e4259fbf8 |
TotalMolweight : 1679.23 |
Molweight : 247.892 |
MonoisotopicMass : 245.880888 |
CLogP : 3.3922 |
CLogS : -3.968 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 147.64 |
Relative PSA : 0.17746 |
PolarSurfaceArea : 40.46 |
Druglikeness : -2.05 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.5 |
Molecular Complexity : 0.72397 |
Fragments : 8 |
Non HAtoms : 12 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |