Chemical : 2,2'-[1,2-Phenylenebis(oxy)]diacetic acid--lanthanum--water (2/1/2)
Casrn : 7223-94-1 |
MolName : 2,2'-[1,2-Phenylenebis(oxy)]diacetic acid--lanthanum--water (2/1/2) |
MolecularFormula : La.C10H10O6.C10H10O6.H2O.H2O |
Smiles : OC(COc(cccc1)c1OCC(O)=O)=O.OC(COc(cccc1)c1OCC(O)=O)=O.O.O.[La] |
InChI : InChI=1S/2C10H10O6.La.2H2O/c2*11-9(12)5-15-7-3-1-2-4-8(7)16-6-10(13)14;;;/h2*1-4H,5-6H2,(H,11,12)(H,13,14);;2*1H2 |
InChIK : MKRYJLMUCUECDR-UHFFFAOYSA-N |
CanonicalSyTyLFy : 3276363bcc4e54cb |
TotalMolweight : 627.307 |
Molweight : 226.183 |
MonoisotopicMass : 226.04774 |
CLogP : -0.2204 |
CLogS : -1.202 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 168.98 |
Relative PSA : 0.42774 |
PolarSurfaceArea : 93.06 |
Druglikeness : -1.1625 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Molecula Flexibility : 0.30698 |
Molecular Complexity : 0.62054 |
Fragments : 5 |
Non HAtoms : 16 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 6 |
Symmetricatoms : 8 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
2 Click to Load Molecule - 2,2'-[1,2-Phenylenebis(oxy)]diacetic acid--lanthanum--water (2/1/2)
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