Chemical : (2,2-Bis(hexyloxy)ethyl)benzene
Casrn : 93981-54-5 |
MolName : (2,2-Bis(hexyloxy)ethyl)benzene |
MolecularFormula : C20H34O2 |
Smiles : CCCCCCOC(Cc1ccccc1)OCCCCCC |
InChI : InChI=1S/C20H34O2/c1-3-5-7-12-16-21-20(22-17-13-8-6-4-2)18-19-14-10-9-11-15-19/h9-11,14-15,20H,3-8,12-13,16-18H2,1-2H3 |
InChIK : LAWXVKVDOJTUAD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 66ee27ed38f814a7 |
TotalMolweight : 306.488 |
Molweight : 306.488 |
MonoisotopicMass : 306.25588 |
CLogP : 6.0883 |
CLogS : -4.442 |
H Acceptors : 2 |
TotalSurfaceArea : 281.64 |
Relative PSA : 0.071013 |
PolarSurfaceArea : 18.46 |
Druglikeness : -13.525 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.68182 |
Molecula Flexibility : 0.56844 |
Molecular Complexity : 0.52698 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 14 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 16 |
Symmetricatoms : 9 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |