Chemical : (2,2,2-Trichloro-1-hydroxyethoxy)methanetriol
Casrn : 64918-82-7 |
MolName : (2,2,2-Trichloro-1-hydroxyethoxy)methanetriol |
MolecularFormula : C3H5O5Cl3 |
Smiles : OC(C(Cl)(Cl)Cl)OC(O)(O)O |
InChI : InChI=1S/C3H5Cl3O5/c4-2(5,6)1(7)11-3(8,9)10/h1,7-10H/t1-/m0/s1 |
InChIK : LLSUTUBFSZGVCZ-SFOWXEAESA-N |
CanonicalSyTyLFy : c632bf46bdb49167 |
TotalMolweight : 227.427 |
Molweight : 227.427 |
MonoisotopicMass : 225.920256 |
CLogP : 0.2809 |
CLogS : -0.879 |
H Acceptors : 5 |
H Donors : 4 |
TotalSurfaceArea : 128.48 |
Relative PSA : 0.48568 |
PolarSurfaceArea : 90.15 |
Druglikeness : -0.033219 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : orthoester/acid |
Shape Index : 0.54545 |
Molecula Flexibility : 0.83597 |
Molecular Complexity : 0.54161 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |