Chemical : (2,3-Dichloropropyl)phosphonic acid
Casrn : 78166-52-6 |
MolName : (2,3-Dichloropropyl)phosphonic acid |
MolecularFormula : C3H7O3Cl2P |
Smiles : OP(CC(CCl)Cl)(O)=O |
InChI : InChI=1S/C3H7Cl2O3P/c4-1-3(5)2-9(6,7)8/h3H,1-2H2,(H2,6,7,8)/t3-/m1/s1 |
InChIK : WSCDSJRMAUQMNV-GSVOUGTGSA-N |
CanonicalSyTyLFy : 2603791d1689bda1 |
TotalMolweight : 192.966 |
Molweight : 192.966 |
MonoisotopicMass : 191.950986 |
CLogP : -2.0134 |
CLogS : -0.827 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 120.83 |
Relative PSA : 0.35769 |
PolarSurfaceArea : 67.34 |
Druglikeness : -15.803 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.82497 |
Molecular Complexity : 0.57565 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |