Chemical : (2-Chloroethoxy)methanediol
Casrn : 71501-28-5 |
MolName : (2-Chloroethoxy)methanediol |
MolecularFormula : C3H7O3Cl |
Smiles : OC(O)OCCCl |
InChI : InChI=1S/C3H7ClO3/c4-1-2-7-3(5)6/h3,5-6H,1-2H2 |
InChIK : VHCHUZXKUGQCMJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : 84b690cca6af3c1f |
TotalMolweight : 126.539 |
Molweight : 126.539 |
MonoisotopicMass : 126.008372 |
CLogP : -0.4551 |
CLogS : -0.446 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 91.64 |
Relative PSA : 0.39502 |
PolarSurfaceArea : 49.69 |
Druglikeness : -2.4638 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : orthoester/acid |
Shape Index : 0.85714 |
Molecula Flexibility : 0.7402 |
Molecular Complexity : 0.4621 |
Fragments : 1 |
Non HAtoms : 7 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 3 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |