Chemical : (1-Hydroxyethyl)dioxidanyl
Casrn : 17635-92-6 |
MolName : (1-Hydroxyethyl)dioxidanyl |
MolecularFormula : C2H5O3 |
Smiles : CC(O)OO |
InChI : InChI=1S/C2H5O3/c1-2(3)5-4/h2-3H,1H3/t2-/m0/s1 |
InChIK : UIFCKZHZCZLMIP-REOHCLBHSA-N |
CanonicalSyTyLFy : 6b80026a77bb2f63 |
TotalMolweight : 77.0587 |
Molweight : 77.0587 |
MonoisotopicMass : 77.02387 |
CLogP : -0.4551 |
CLogS : -0.616 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 60.96 |
Relative PSA : 0.59383 |
PolarSurfaceArea : 49.69 |
Druglikeness : -2.3904 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : peroxo |
Shape Index : 0.8 |
Molecula Flexibility : 0.65063 |
Molecular Complexity : 0.69315 |
Fragments : 1 |
Non HAtoms : 5 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 1 |
Sp3Atoms : 5 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |