| Formula | Cl2O2 |
| MW | 102.9 |
| InChIKey | MAYPHUUCLRDEAZ-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.21 |
| logP | 1.2422 |
| PSA | 18.46 |
| MR | 13.876 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 19.28721 |
| PM7_Total_Energy_ev | -1119.18154 |
| PM7_Electronic_Energy_ev | -2652.78959 |
| PM7_Dipole_Debye | 0.07302 |
| PM7_Point_Group | C2 |
| PM7_HOMO_Energy_ev | -10.948 |
| PM7_LUMO_Energy_ev | -1.919 |
| PM7_COSMO_Area_square_ang | 103.28 |
| PM7_COSMO_Volue_cubic_ang | 86.83 |
| PM7_Electron_Affinity_ev | 1.919 |
| PM7_Ionization_Energy_ev | 10.948 |
| PM7_Energy_Gap_ev | 9.029 |
| PM7_Global_Hardness_ev | 4.5145 |
| PM7_Global_Softness_ev | 0.22150847269908075 |
| PM7_Chemical_Potential_ev | -6.4335 |
| PM7_Electronigativity_ev | 6.4335 |
| PM7_Back_Donation_Energy_ev | -1.128625 |
| PM7_Electrophilicity_ev | 4.584109231365599 |
| OPENEYE_Name | chlorooxy hypochlorite |
| SMILES | O(OCl)Cl |
| Canonical_SMILES | ClOOCl |
| InChI | 1/Cl2O2/c1-3-4-2 |
| InChI_3D | 1S/Cl2O2/c1-3-4-2 |
| AuxInfo | 1/0/N:3,4,1,2/E:(1,2)(3,4)/rA:4nOOClCl/rB:s1;s1;s2;/rC:;1,0,0;-.5,-.866,0;1.5,.866,0; |
| Duplicates | ChEBI35927 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35927.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35927.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035750-0000035999/ChEBI35927.sdf |