Chemical : (1-~13~C)Propanal
Casrn : 106588-67-4 |
MolName : (1-~13~C)Propanal |
MolecularFormula : C3H6O |
Smiles : CC[13CH]=O |
InChI : InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3/i3+1 |
InChIK : NBBJYMSMWIIQGU-LBPDFUHNSA-N |
CanonicalSyTyLFy : 7822db0002d0c8c7 |
TotalMolweight : 59.072 |
Molweight : 59.072 |
MonoisotopicMass : 59.0452198 |
CLogP : 0.2926 |
CLogS : -0.962 |
H Acceptors : 1 |
TotalSurfaceArea : 59.06 |
Relative PSA : 0.22079 |
PolarSurfaceArea : 17.07 |
Druglikeness : -4.5934 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 1 |
Molecula Flexibility : 0.48996 |
Fragments : 1 |
Non HAtoms : 4 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 1 |
Sp3Atoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |