Chemical : (2S)-2-Hexylbutane-1,4-diol
Casrn : 827628-88-6 |
MolName : (2S)-2-Hexylbutane-1,4-diol |
MolecularFormula : C10H22O2 |
Smiles : CCCCCC[C@@H](CCO)CO |
InChI : InChI=1S/C10H22O2/c1-2-3-4-5-6-10(9-12)7-8-11/h10-12H,2-9H2,1H3/t10-/m0/s1 |
InChIK : WOEATUVURMLOMG-JTQLQIEISA-N |
CanonicalSyTyLFy : c654b3b613655e7b |
TotalMolweight : 174.283 |
Molweight : 174.283 |
MonoisotopicMass : 174.16198 |
CLogP : 2.5229 |
CLogS : -2.02 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 161.04 |
Relative PSA : 0.16269 |
PolarSurfaceArea : 40.46 |
Druglikeness : -21.395 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.83333 |
Molecula Flexibility : 0.6852 |
Molecular Complexity : 0.51299 |
Fragments : 1 |
Non HAtoms : 12 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Sp3Atoms : 12 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |