| Formula | C2Cl6 |
| MW | 236.74 |
| InChIKey | VHHHONWQHHHLTI-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 8 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 0 |
| 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 | 3.36 |
| logP | 3.7268 |
| PSA | 0 |
| MR | 40.58 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -31.70812 |
| PM7_Total_Energy_ev | -1846.4978 |
| PM7_Electronic_Energy_ev | -6874.86335 |
| PM7_Dipole_Debye | 0.00115 |
| PM7_Point_Group | D3d |
| PM7_HOMO_Energy_ev | -11.948 |
| PM7_LUMO_Energy_ev | -1.721 |
| PM7_COSMO_Area_square_ang | 176.3 |
| PM7_COSMO_Volue_cubic_ang | 193.44 |
| PM7_Electron_Affinity_ev | 1.721 |
| PM7_Ionization_Energy_ev | 11.948 |
| PM7_Energy_Gap_ev | 10.227 |
| PM7_Global_Hardness_ev | 5.1135 |
| PM7_Global_Softness_ev | 0.1955607705094358 |
| PM7_Chemical_Potential_ev | -6.8345 |
| PM7_Electronigativity_ev | 6.8345 |
| PM7_Back_Donation_Energy_ev | -1.278375 |
| PM7_Electrophilicity_ev | 4.567359954043219 |
| OPENEYE_Name | 1,1,1,2,2,2-hexachloroethane |
| SMILES | C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl |
| Canonical_SMILES | ClC(C(Cl)(Cl)Cl)(Cl)Cl |
| InChI | 1/C2Cl6/c3-1(4,5)2(6,7)8 |
| InChI_3D | 1S/C2Cl6/c3-1(4,5)2(6,7)8 |
| AuxInfo | 1/0/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4,5,6,7,8)/rA:8nCCClClClClClCl/rB:s1;s1;s1;s1;s2;s2;s2;/rC:;1,0,0;0,-1,0;0,1,0;-1,0,0;1,1,0;1,-1,0;2,0,0; |
| Duplicates | ChEBI39227 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39227.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39227.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039000-0000039249/ChEBI39227.sdf |