CID | 42 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 326 |
pubchem_cactvs_hbond_acceptor | 6 |
pubchem_cactvs_hbond_donor | 3 |
pubchem_cactvs_rotatable_bond | 6 |
pubchem_cactvs_subskeys | AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAAACAAAAgCIAKDSCAIAAAAgIAAICAFAAEgJBBIAAQAAUAAEgAAJkYKLAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== |
pubchem_iupac_openeye_name | 2-hydroxy-6-oxo-nona-2,4-dienedioic acid |
pubchem_iupac_cas_name | 2-hydroxy-6-oxonona-2,4-dienedioic acid |
pubchem_iupac_systematic_name | 2-hydroxy-6-oxo-nona-2,4-dienedioic acid |
pubchem_iupac_traditional_name | 2-hydroxy-6-keto-nona-2,4-dienedioic acid |
pubchem_nist_inchi | InChI=1S/C9H10O6/c10-6(4-5-8(12)13)2-1-3-7(11)9(14)15/h1-3,11H,4-5H2,(H,12,13)(H,14,15) |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 214.047738 |
pubchem_molecular_formula | C9H10O6 |
pubchem_molecular_weight | 214.1721 |
pubchem_openeye_can_smiles | C(CC(=O)O)C(=O)C=CC=C(C(=O)O)O |
pubchem_openeye_iso_smiles | C(CC(=O)O)C(=O)C=CC=C(C(=O)O)O |
pubchem_cactvs_tpsa | 112 |
pubchem_monoisotopic_weight | 214.047738 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 15 |
pubchem_atom_def_stereo_count | 0 |
pubchem_atom_udef_stereo_count | 0 |
pubchem_bond_def_stereo_count | 0 |
pubchem_bond_udef_stereo_count | 2 |
pubchem_isotopic_atom_count | 0 |
pubchem_component_count | 1 |
pubchem_cactvs_tauto_count | 7 |
pubchem_bondannotations | 10 12 1
13 14 1 |