Chemical : (1,1'-Biphenyl)-3-ol, 2,4,6-trichloro-
Casrn : 70792-94-8 |
MolName : (1,1'-Biphenyl)-3-ol, 2,4,6-trichloro- |
MolecularFormula : C12H7OCl3 |
Smiles : Oc(c(Cl)cc(Cl)c1-c2ccccc2)c1Cl |
InChI : InChI=1S/C12H7Cl3O/c13-8-6-9(14)12(16)11(15)10(8)7-4-2-1-3-5-7/h1-6,16H |
InChIK : FLVFKTOWILVFQL-UHFFFAOYSA-N |
CanonicalSyTyLFy : fb6754578b09df3e |
TotalMolweight : 273.546 |
Molweight : 273.546 |
MonoisotopicMass : 271.956246 |
CLogP : 4.7911 |
CLogS : -5.614 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 185.63 |
Relative PSA : 0.07057 |
PolarSurfaceArea : 20.23 |
Druglikeness : -1.9236 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.5625 |
Molecula Flexibility : 0.31774 |
Molecular Complexity : 0.73945 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |