| Formula | Cl2O |
| MW | 86.91 |
| InChIKey | RCJVRSBWZCNNQT-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 3 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 2 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 1.19 |
| logP | 1.3106 |
| PSA | 9.23 |
| MR | 12.791 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 4.97074 |
| PM7_Total_Energy_ev | -826.2937 |
| PM7_Electronic_Energy_ev | -1674.70516 |
| PM7_Dipole_Debye | 0.42518 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -10.833 |
| PM7_LUMO_Energy_ev | -1.965 |
| PM7_COSMO_Area_square_ang | 89.81 |
| PM7_COSMO_Volue_cubic_ang | 72.83 |
| PM7_Electron_Affinity_ev | 1.965 |
| PM7_Ionization_Energy_ev | 10.833 |
| PM7_Energy_Gap_ev | 8.868 |
| PM7_Global_Hardness_ev | 4.434 |
| PM7_Global_Softness_ev | 0.2255299954894001 |
| PM7_Chemical_Potential_ev | -6.399 |
| PM7_Electronigativity_ev | 6.399 |
| PM7_Back_Donation_Energy_ev | -1.1085 |
| PM7_Electrophilicity_ev | 4.61741102841678 |
| OPENEYE_Name | chloro hypochlorite |
| SMILES | O(Cl)Cl |
| Canonical_SMILES | ClOCl |
| InChI | 1/Cl2O/c1-3-2 |
| InChI_3D | 1S/Cl2O/c1-3-2 |
| AuxInfo | 1/0/N:2,3,1/E:(1,2)/rA:3nOClCl/rB:s1;s1;/rC:;1,0,0;-.5,-.866,0; |
| Duplicates | ChEBI30198 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30198.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30198.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030000-0000030249/ChEBI30198.sdf |