Chemical : (1,1'-Biphenyl)-4-ol, 2,2',3,4',5,5'-hexachloro-
Casrn : 145413-90-7 |
MolName : (1,1'-Biphenyl)-4-ol, 2,2',3,4',5,5'-hexachloro- |
MolecularFormula : C12H4OCl6 |
Smiles : Oc(c(Cl)c(c(-c(cc(c(Cl)c1)Cl)c1Cl)c1)Cl)c1Cl |
InChI : InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)12(19)11(18)10(5)17/h1-3,19H |
InChIK : KVRQWFNZIYFJRU-UHFFFAOYSA-N |
CanonicalSyTyLFy : 252403a6aaa174f1 |
TotalMolweight : 376.881 |
Molweight : 376.881 |
MonoisotopicMass : 373.839327 |
CLogP : 6.6091 |
CLogS : -7.822 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 231.89 |
Relative PSA : 0.056492 |
PolarSurfaceArea : 20.23 |
Druglikeness : -1.9236 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : polyhalo aromatic ring; polyhalo |
Shape Index : 0.52632 |
Molecula Flexibility : 0.33408 |
Molecular Complexity : 0.82134 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |