Chemical : (1-(Bis(hydroxymethyl)amino)ethylidene)bisphosphonic acid
Casrn : 79915-69-8 |
MolName : (1-(Bis(hydroxymethyl)amino)ethylidene)bisphosphonic acid |
MolecularFormula : C4H13NO8P2 |
Smiles : CC(N(CO)CO)(P(O)(O)=O)P(O)(O)=O |
InChI : InChI=1S/C4H13NO8P2/c1-4(14(8,9)10,15(11,12)13)5(2-6)3-7/h6-7H,2-3H2,1H3,(H2,8,9,10)(H2,11,12,13) |
InChIK : QXVJRDMNUOAUNI-UHFFFAOYSA-N |
CanonicalSyTyLFy : d1ee6f42d441bca5 |
TotalMolweight : 265.094 |
Molweight : 265.094 |
MonoisotopicMass : 265.011643 |
CLogP : -8.9724 |
CLogS : 1.294 |
H Acceptors : 9 |
H Donors : 6 |
TotalSurfaceArea : 159.63 |
Relative PSA : 0.72787 |
PolarSurfaceArea : 178.38 |
Druglikeness : -12.791 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : formaldehyde aduct |
Shape Index : 0.4 |
Molecula Flexibility : 0.85017 |
Molecular Complexity : 0.67908 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 5 |
Sp3Atoms : 13 |
Symmetricatoms : 7 |
BasicNitrogens : 1 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |