Chemical : (2,2-Bis(hydroxymethyl)butyl) hydrogen adipate
Casrn : 20563-11-5 |
MolName : (2,2-Bis(hydroxymethyl)butyl) hydrogen adipate |
MolecularFormula : C12H22O6 |
Smiles : CCC(CO)(CO)COC(CCCCC(O)=O)=O |
InChI : InChI=1S/C12H22O6/c1-2-12(7-13,8-14)9-18-11(17)6-4-3-5-10(15)16/h13-14H,2-9H2,1H3,(H,15,16) |
InChIK : VQYGZOOQRFNLFW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 59817dc2d5f91f6 |
TotalMolweight : 262.301 |
Molweight : 262.301 |
MonoisotopicMass : 262.14164 |
CLogP : 0.9159 |
CLogS : -1.305 |
H Acceptors : 6 |
H Donors : 3 |
TotalSurfaceArea : 210.8 |
Relative PSA : 0.35759 |
PolarSurfaceArea : 104.06 |
Druglikeness : -15.744 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.69744 |
Molecular Complexity : 0.49057 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 11 |
Sp3Atoms : 14 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |