Chemical : (1,1'-Biphenyl)ol, 2',4'-dichloro-
Casrn : 62813-38-1 |
MolName : (1,1'-Biphenyl)ol, 2',4'-dichloro- |
MolecularFormula : C12H8OCl2 |
Smiles : Oc(cccc1)c1-c(ccc(Cl)c1)c1Cl |
InChI : InChI=1S/C12H8Cl2O/c13-8-5-6-9(11(14)7-8)10-3-1-2-4-12(10)15/h1-7,15H |
InChIK : DPSYSSVLQVTEEK-UHFFFAOYSA-N |
CanonicalSyTyLFy : a5c32969a91895ef |
TotalMolweight : 239.101 |
Molweight : 239.101 |
MonoisotopicMass : 237.995219 |
CLogP : 4.1851 |
CLogS : -4.878 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 170.21 |
Relative PSA : 0.076964 |
PolarSurfaceArea : 20.23 |
Druglikeness : -1.9236 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.33855 |
Molecular Complexity : 0.70181 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
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 |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |