| Formula | C2H4Br2 |
| MW | 187.86 |
| InChIKey | PAAZPARNPHGIKF-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| 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 | 1.81 |
| logP | 1.7762 |
| PSA | 0 |
| MR | 27.468 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -7.78967 |
| PM7_Total_Energy_ev | -744.76012 |
| PM7_Electronic_Energy_ev | -2171.06442 |
| PM7_Dipole_Debye | 0.00014 |
| PM7_Point_Group | C2h |
| PM7_HOMO_Energy_ev | -10.442 |
| PM7_LUMO_Energy_ev | -0.287 |
| PM7_COSMO_Area_square_ang | 127.26 |
| PM7_COSMO_Volue_cubic_ang | 116.38 |
| PM7_Electron_Affinity_ev | 0.287 |
| PM7_Ionization_Energy_ev | 10.442 |
| PM7_Energy_Gap_ev | 10.155 |
| PM7_Global_Hardness_ev | 5.0775 |
| PM7_Global_Softness_ev | 0.19694731659281142 |
| PM7_Chemical_Potential_ev | -5.3645 |
| PM7_Electronigativity_ev | 5.3645 |
| PM7_Back_Donation_Energy_ev | -1.269375 |
| PM7_Electrophilicity_ev | 2.8338611767602164 |
| OPENEYE_Name | 1,2-dibromoethane |
| SMILES | C(CBr)Br |
| Canonical_SMILES | BrCCBr |
| InChI | 1/C2H4Br2/c3-1-2-4/h1-2H2 |
| InChI_3D | 1S/C2H4Br2/c3-1-2-4/h1-2H2 |
| AuxInfo | 1/0/N:1,2,3,4/E:(1,2)(3,4)/rA:8nCCBrBrHHHH/rB:s1;s1;s2;s1;s1;s2;s2;/rC:;0,-1,0;0,1,0;0,-2,0;.5,0,0;-.5,0,0;-.5,-1,0;.5,-1,0; |
| Duplicates | ChEBI28534 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28534.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28534.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28534.sdf |