Chemical : (2,2-Dibutoxypropyl)benzene
Casrn : 90177-02-9 |
MolName : (2,2-Dibutoxypropyl)benzene |
MolecularFormula : C17H28O2 |
Smiles : CCCCOC(C)(Cc1ccccc1)OCCCC |
InChI : InChI=1S/C17H28O2/c1-4-6-13-18-17(3,19-14-7-5-2)15-16-11-9-8-10-12-16/h8-12H,4-7,13-15H2,1-3H3 |
InChIK : ZHTUTNIKTFPSHV-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8935c54fa7ef948a |
TotalMolweight : 264.407 |
Molweight : 264.407 |
MonoisotopicMass : 264.20893 |
CLogP : 5.2119 |
CLogS : -3.609 |
H Acceptors : 2 |
TotalSurfaceArea : 236.77 |
Relative PSA : 0.08447 |
PolarSurfaceArea : 18.46 |
Druglikeness : -5.4952 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.57895 |
Molecula Flexibility : 0.6395 |
Molecular Complexity : 0.58251 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 13 |
Symmetricatoms : 7 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |