Chemical : (2E)-4-Ethoxy-4-oxobut-2-enoic acid--ethene (1/1)
Casrn : 59975-36-9 |
MolName : (2E)-4-Ethoxy-4-oxobut-2-enoic acid--ethene (1/1) |
MolecularFormula : C6H8O4.C2H4 |
Smiles : CCOC(/C=C/C(O)=O)=O.C=C |
InChI : InChI=1S/C6H8O4.C2H4/c1-2-10-6(9)4-3-5(7)8;1-2/h3-4H,2H2,1H3,(H,7,8);1-2H2 |
InChIK : QLWWSWLFRLOZTO-UHFFFAOYSA-N |
CanonicalSyTyLFy : caa9c9719b99f808 |
TotalMolweight : 172.179 |
Molweight : 144.126 |
MonoisotopicMass : 144.04226 |
CLogP : -0.0846 |
CLogS : -0.674 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 117.87 |
Relative PSA : 0.41724 |
PolarSurfaceArea : 63.6 |
Druglikeness : -8.5606 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.8 |
Molecula Flexibility : 0.47301 |
Molecular Complexity : 0.57565 |
Fragments : 2 |
Non HAtoms : 10 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Sp3Atoms : 4 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |