Chemical : (1,1'-Biphenyl)-3-ol, 2,2',4,4',5,5'-hexachloro-
Casrn : 54284-55-8 |
MolName : (1,1'-Biphenyl)-3-ol, 2,2',4,4',5,5'-hexachloro- |
MolecularFormula : C12H4OCl6 |
Smiles : Oc(c(Cl)c(cc1Cl)-c(cc(c(Cl)c2)Cl)c2Cl)c1Cl |
InChI : InChI=1S/C12H4Cl6O/c13-6-3-8(15)7(14)1-4(6)5-2-9(16)11(18)12(19)10(5)17/h1-3,19H |
InChIK : ZVJPNYXNOYRCIJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3b1868adaf4329ab |
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 : 0.81766 |
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 |
|---|---|---|---|---|---|---|
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |