Chemical : (2-Ethyl-1-hydroxyhexyl)phosphonic acid
Casrn : 7506-91-4 |
MolName : (2-Ethyl-1-hydroxyhexyl)phosphonic acid |
MolecularFormula : C8H19O4P |
Smiles : CCCCC(CC)C(O)P(O)(O)=O |
InChI : InChI=1S/C8H19O4P/c1-3-5-6-7(4-2)8(9)13(10,11)12/h7-9H,3-6H2,1-2H3,(H2,10,11,12) |
InChIK : GLYRBOZDGLTONH-UHFFFAOYSA-N |
CanonicalSyTyLFy : 8b3b444550d43655 |
TotalMolweight : 210.209 |
Molweight : 210.209 |
MonoisotopicMass : 210.102097 |
CLogP : -1.249 |
CLogS : -0.97 |
H Acceptors : 4 |
H Donors : 3 |
TotalSurfaceArea : 160.88 |
Relative PSA : 0.35007 |
PolarSurfaceArea : 87.57 |
Druglikeness : -15.787 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.61538 |
Molecula Flexibility : 0.80244 |
Molecular Complexity : 0.57233 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Sp3Atoms : 12 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |