Chemical : (2-Bromo-3-iodophenyl)methanol
Casrn : 1261571-03-2 |
MolName : (2-Bromo-3-iodophenyl)methanol |
MolecularFormula : C7H6OBrI |
Smiles : OCc1cccc(I)c1Br |
InChI : InChI=1S/C7H6BrIO/c8-7-5(4-10)2-1-3-6(7)9/h1-3,10H,4H2 |
InChIK : PRQUJNCOMDYCMC-UHFFFAOYSA-N |
CanonicalSyTyLFy : daf8680b6e1238c1 |
TotalMolweight : 312.928 |
Molweight : 312.928 |
MonoisotopicMass : 311.864674 |
CLogP : 2.2246 |
CLogS : -3.35 |
H Acceptors : 1 |
H Donors : 1 |
TotalSurfaceArea : 138.28 |
Relative PSA : 0.094735 |
PolarSurfaceArea : 20.23 |
Druglikeness : -2.8849 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6 |
Molecula Flexibility : 0.30398 |
Molecular Complexity : 0.6993 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |