| Formula | C2H2Cl4 |
| MW | 167.85 |
| InChIKey | QVLAWKAXOMEXPM-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 6 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| 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 | 2.41 |
| logP | 2.5954 |
| PSA | 0 |
| MR | 30.95 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -34.287 |
| PM7_Total_Energy_ev | -1340.30935 |
| PM7_Electronic_Energy_ev | -4380.60847 |
| PM7_Dipole_Debye | 1.96669 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.546 |
| PM7_LUMO_Energy_ev | -1.121 |
| PM7_COSMO_Area_square_ang | 149.2 |
| PM7_COSMO_Volue_cubic_ang | 149.67 |
| PM7_Electron_Affinity_ev | 1.121 |
| PM7_Ionization_Energy_ev | 11.546 |
| PM7_Energy_Gap_ev | 10.425 |
| PM7_Global_Hardness_ev | 5.2125 |
| PM7_Global_Softness_ev | 0.19184652278177458 |
| PM7_Chemical_Potential_ev | -6.3335 |
| PM7_Electronigativity_ev | 6.3335 |
| PM7_Back_Donation_Energy_ev | -1.303125 |
| PM7_Electrophilicity_ev | 3.847791103117506 |
| OPENEYE_Name | 1,1,1,2-tetrachloroethane |
| SMILES | C(C(Cl)(Cl)Cl)Cl |
| Canonical_SMILES | ClCC(Cl)(Cl)Cl |
| InChI | 1/C2H2Cl4/c3-1-2(4,5)6/h1H2 |
| InChI_3D | 1S/C2H2Cl4/c3-1-2(4,5)6/h1H2 |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(4,5,6)/rA:8nCCClClClClHH/rB:s1;s1;s2;s2;s2;s1;s1;/rC:;0,-1,0;0,1,0;1,-1,0;-1,-1,0;0,-2,0;.5,0,0;-.5,0,0; |
| Duplicates | ChEBI34024 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34024.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34024.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34024.sdf |