| Formula | C2H3Cl3O |
| MW | 149.4 |
| InChIKey | KPWDGTGXUYRARH-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.9 |
| logP | 1.3489 |
| PSA | 20.23 |
| MR | 27.3158 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -65.32928 |
| PM7_Total_Energy_ev | -1382.00375 |
| PM7_Electronic_Energy_ev | -4574.56952 |
| PM7_Dipole_Debye | 3.41317 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.492 |
| PM7_LUMO_Energy_ev | -0.87 |
| PM7_COSMO_Area_square_ang | 141.96 |
| PM7_COSMO_Volue_cubic_ang | 138.98 |
| PM7_Electron_Affinity_ev | 0.87 |
| PM7_Ionization_Energy_ev | 11.492 |
| PM7_Energy_Gap_ev | 10.622 |
| PM7_Global_Hardness_ev | 5.311 |
| PM7_Global_Softness_ev | 0.18828845791752966 |
| PM7_Chemical_Potential_ev | -6.181 |
| PM7_Electronigativity_ev | 6.181 |
| PM7_Back_Donation_Energy_ev | -1.32775 |
| PM7_Electrophilicity_ev | 3.596757766898889 |
| OPENEYE_Name | 2,2,2-trichloroethanol |
| SMILES | C(C(Cl)(Cl)Cl)O |
| Canonical_SMILES | OCC(Cl)(Cl)Cl |
| InChI | 1/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 |
| InChI_3D | 1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2 |
| AuxInfo | 1/0/N:1,2,4,5,6,3/E:(3,4,5)/rA:9nCCOClClClHHH/rB:s1;s1;s2;s2;s2;s1;s1;s3;/rC:;1,0,0;-1,0,0;1,1,0;1,-1,0;2,0,0;0,-.5,0;0,.5,0;-1.25,-.433,0; |
| Duplicates | ChEBI28094 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28094.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28094.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28094.sdf |