| Formula | HO2 |
| MW | 33.01 |
| InChIKey | MHAJPDPJQMAIIY-PXFQJMCENA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 2 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.22 |
| logP | 0.0174 |
| PSA | 40.46 |
| MR | 5.2576 |
| ABS | 0.85 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -12.29757 |
| PM7_Total_Energy_ev | -600.89056 |
| PM7_Electronic_Energy_ev | -1017.68884 |
| PM7_Dipole_Debye | 2.85167 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -1.23 |
| PM7_LUMO_Energy_ev | 9.948 |
| PM7_COSMO_Area_square_ang | 54.71 |
| PM7_COSMO_Volue_cubic_ang | 36.08 |
| PM7_Electron_Affinity_ev | -9.948 |
| PM7_Ionization_Energy_ev | 1.23 |
| PM7_Energy_Gap_ev | 11.178 |
| PM7_Global_Hardness_ev | 5.589 |
| PM7_Global_Softness_ev | 0.1789228842368939 |
| PM7_Chemical_Potential_ev | 4.359 |
| PM7_Electronigativity_ev | -4.359 |
| PM7_Back_Donation_Energy_ev | -1.39725 |
| PM7_Electrophilicity_ev | 1.6998462157809984 |
| OPENEYE_Name | BLAH |
| SMILES | [O-]O |
| Canonical_SMILES | OO |
| InChI | 1/H2O2/c1-2/h1-2H/p-1/fHO2/h1h/q-1 |
| InChI_3D | 1S/H2O2/c1-2/h1-2H |
| AuxInfo | 1/1/N:1,2/E:(1,2)/F:m/rA:3nO-OH/rB:s1;s2;/rC:;1,0,0;1.25,.433,0; |
| Duplicates | ChEBI18421_s0;ChEBI25935_s0;ChEBI29192 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18421_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18421_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018250-0000018499/ChEBI18421_s0.sdf |