| Formula | C2H3Cl3 |
| MW | 133.4 |
| InChIKey | UBOXGVDOUJQMTN-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 2.14 |
| logP | 2.0289 |
| PSA | 0 |
| MR | 26.116 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -31.05722 |
| PM7_Total_Energy_ev | -1087.01415 |
| PM7_Electronic_Energy_ev | -3315.5746 |
| PM7_Dipole_Debye | 3.34463 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.239 |
| PM7_LUMO_Energy_ev | -0.378 |
| PM7_COSMO_Area_square_ang | 132.44 |
| PM7_COSMO_Volue_cubic_ang | 126.46 |
| PM7_Electron_Affinity_ev | 0.378 |
| PM7_Ionization_Energy_ev | 11.239 |
| PM7_Energy_Gap_ev | 10.861 |
| PM7_Global_Hardness_ev | 5.4305 |
| PM7_Global_Softness_ev | 0.1841451063437989 |
| PM7_Chemical_Potential_ev | -5.8085 |
| PM7_Electronigativity_ev | 5.8085 |
| PM7_Back_Donation_Energy_ev | -1.357625 |
| PM7_Electrophilicity_ev | 3.106405694687414 |
| OPENEYE_Name | 1,1,2-trichloroethane |
| SMILES | C(C(Cl)Cl)Cl |
| Canonical_SMILES | ClCC(Cl)Cl |
| InChI | 1/C2H3Cl3/c3-1-2(4)5/h2H,1H2 |
| InChI_3D | 1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2 |
| AuxInfo | 1/0/N:1,2,3,4,5/E:(4,5)/rA:8nCCClClClHHH/rB:s1;s1;s2;s2;s1;s1;s2;/rC:;0,-1,0;0,1,0;1,-1,0;-1,-1,0;.5,0,0;-.5,0,0;0,-1.5,0; |
| Duplicates | ChEBI36018 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36018.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36018.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36018.sdf |