| Formula | C2H2Cl4 |
| MW | 167.85 |
| InChIKey | QPFMBZIOSGYJDE-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 | 1 |
| Unbranched_Chain | 1 |
| 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 | 2.83 |
| logP | 2.5938 |
| PSA | 0 |
| MR | 30.912 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -32.42212 |
| PM7_Total_Energy_ev | -1340.22657 |
| PM7_Electronic_Energy_ev | -4359.68139 |
| PM7_Dipole_Debye | 2.32358 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -11.473 |
| PM7_LUMO_Energy_ev | -1.015 |
| PM7_COSMO_Area_square_ang | 149.22 |
| PM7_COSMO_Volue_cubic_ang | 149.34 |
| PM7_Electron_Affinity_ev | 1.015 |
| PM7_Ionization_Energy_ev | 11.473 |
| PM7_Energy_Gap_ev | 10.458 |
| PM7_Global_Hardness_ev | 5.229 |
| PM7_Global_Softness_ev | 0.19124115509657677 |
| PM7_Chemical_Potential_ev | -6.244 |
| PM7_Electronigativity_ev | 6.244 |
| PM7_Back_Donation_Energy_ev | -1.30725 |
| PM7_Electrophilicity_ev | 3.7280107095046855 |
| OPENEYE_Name | 1,1,2,2-tetrachloroethane |
| SMILES | C(C(Cl)Cl)(Cl)Cl |
| Canonical_SMILES | ClC(C(Cl)Cl)Cl |
| InChI | 1/C2H2Cl4/c3-1(4)2(5)6/h1-2H |
| InChI_3D | 1S/C2H2Cl4/c3-1(4)2(5)6/h1-2H |
| AuxInfo | 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4,5,6)/rA:8nCCClClClClHH/rB:s1;s1;s1;s2;s2;s1;s2;/rC:;1,0,0;0,-1,0;0,1,0;1,1,0;1,-1,0;-.5,0,0;1.5,0,0; |
| Duplicates | ChEBI36026;ChEBI193134 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36026.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36026.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36026.sdf |