Chemical : (2R)-2-ethyl-2-hydroxybutanedioic acid
Casrn : 873073-25-7 |
MolName : (2R)-2-ethyl-2-hydroxybutanedioic acid |
MolecularFormula : C6H10O5 |
Smiles : CC[C@@](CC(O)=O)(C(O)=O)O |
InChI : InChI=1S/C6H10O5/c1-2-6(11,5(9)10)3-4(7)8/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/t6-/m1/s1 |
InChIK : YVYGHRNLPUMVBU-ZCFIWIBFSA-N |
CanonicalSyTyLFy : cd2ab1dd95a81d5f |
TotalMolweight : 162.14 |
Molweight : 162.14 |
MonoisotopicMass : 162.052825 |
CLogP : -0.8534 |
CLogS : -0.454 |
H Acceptors : 5 |
H Donors : 3 |
TotalSurfaceArea : 118.24 |
Relative PSA : 0.55294 |
PolarSurfaceArea : 94.83 |
Druglikeness : 3.1541 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.86638 |
Molecular Complexity : 0.6993 |
Fragments : 1 |
Non HAtoms : 11 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Sp3Atoms : 7 |
AcidicOxygens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |