Chemical : (2R)-2-Ethylpentane-1,2-diol
Casrn : 79563-65-8 |
MolName : (2R)-2-Ethylpentane-1,2-diol |
MolecularFormula : C7H16O2 |
Smiles : CCC[C@](CC)(CO)O |
InChI : InChI=1S/C7H16O2/c1-3-5-7(9,4-2)6-8/h8-9H,3-6H2,1-2H3/t7-/m1/s1 |
InChIK : GMLXBSIHGBBDAR-SSDOTTSWSA-N |
CanonicalSyTyLFy : 982738df1e9aa73 |
TotalMolweight : 132.202 |
Molweight : 132.202 |
MonoisotopicMass : 132.11503 |
CLogP : 1.2269 |
CLogS : -1.267 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 116.17 |
Relative PSA : 0.22553 |
PolarSurfaceArea : 40.46 |
Druglikeness : -4.8601 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.84599 |
Molecular Complexity : 0.64124 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Sp3Atoms : 9 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |