Chemical : (1,1'-Biphenyl)-4-ol, 2,2',3,3',6,6'-hexachloro-
Casrn : 74443-60-0 |
MolName : (1,1'-Biphenyl)-4-ol, 2,2',3,3',6,6'-hexachloro- |
MolecularFormula : C12H4OCl6 |
Smiles : Oc1cc(Cl)c(-c(c(Cl)ccc2Cl)c2Cl)c(Cl)c1Cl |
InChI : InChI=1S/C12H4Cl6O/c13-4-1-2-5(14)10(16)8(4)9-6(15)3-7(19)11(17)12(9)18/h1-3,19H |
InChIK : RKIONRVDQIIZMY-UHFFFAOYSA-N |
CanonicalSyTyLFy : 19679f39137b1696 |
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 : 0.47368 |
Molecula Flexibility : 0.34221 |
Molecular Complexity : 0.82494 |
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 : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |