Chemical : (1S,2S)-1,2-Bis(2-chlorophenyl)ethane-1,2-diol
Casrn : 724701-44-4 |
MolName : (1S,2S)-1,2-Bis(2-chlorophenyl)ethane-1,2-diol |
MolecularFormula : C14H12O2Cl2 |
Smiles : O[C@H]([C@H](c(cccc1)c1Cl)O)c(cccc1)c1Cl |
InChI : InChI=1S/C14H12Cl2O2/c15-11-7-3-1-5-9(11)13(17)14(18)10-6-2-4-8-12(10)16/h1-8,13-14,17-18H/t13-,14-/m0/s1 |
InChIK : PRPZPQDFVUBHDN-KBPBESRZSA-N |
CanonicalSyTyLFy : 697f489a23475197 |
TotalMolweight : 283.153 |
Molweight : 283.153 |
MonoisotopicMass : 282.021434 |
CLogP : 2.9328 |
CLogS : -3.63 |
H Acceptors : 2 |
H Donors : 2 |
TotalSurfaceArea : 201.56 |
Relative PSA : 0.12999 |
PolarSurfaceArea : 40.46 |
Druglikeness : -0.79998 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.34098 |
Molecular Complexity : 0.73701 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 4 |
Symmetricatoms : 9 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |