Chemical : (1-Hydroxy-2-methylpropyl)phosphonic acid
Casrn : 63694-18-8 |
MolName : (1-Hydroxy-2-methylpropyl)phosphonic acid |
MolecularFormula : C4H11O4P |
Smiles : CC(C)C(O)P(O)(O)=O |
InChI : InChI=1S/C4H11O4P/c1-3(2)4(5)9(6,7)8/h3-5H,1-2H3,(H2,6,7,8)/t4-/m0/s1 |
InChIK : NCSVFERDDBHVCB-BYPYZUCNSA-N |
CanonicalSyTyLFy : b8c7378992f8f439 |
TotalMolweight : 154.101 |
Molweight : 154.101 |
MonoisotopicMass : 154.039497 |
CLogP : -3.0666 |
CLogS : 0.11 |
H Acceptors : 4 |
H Donors : 3 |
TotalSurfaceArea : 105.84 |
Relative PSA : 0.53212 |
PolarSurfaceArea : 87.57 |
Druglikeness : -13.121 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.74399 |
Molecular Complexity : 0.65976 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
AcidicOxygens : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |