Chemical : (2-hydroxy-3-phenoxypropyl)-phenylarsinic acid
Casrn : 23480-56-0 |
MolName : (2-hydroxy-3-phenoxypropyl)-phenylarsinic acid |
MolecularFormula : C15H17O4As |
Smiles : OC(COc1ccccc1)C[As](c1ccccc1)(O)=O |
InChI : InChI=1S/C15H17AsO4/c17-14(12-20-15-9-5-2-6-10-15)11-16(18,19)13-7-3-1-4-8-13/h1-10,14,17H,11-12H2,(H,18,19)/t14-/m1/s1 |
InChIK : OBVDZBHWCRVWKE-CQSZACIVSA-N |
CanonicalSyTyLFy : 44c1688a031e54f1 |
TotalMolweight : 336.218 |
Molweight : 336.218 |
MonoisotopicMass : 336.034279 |
CLogP : 3.1143 |
CLogS : -3.467 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 215.53 |
Relative PSA : 0.22846 |
PolarSurfaceArea : 66.76 |
Druglikeness : -0.88602 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : unwanted atom |
Shape Index : 0.65 |
Molecula Flexibility : 0.62992 |
Molecular Complexity : 0.63297 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |