MolDB6 demo: details for selected entry

2-chloroethanol (34)
hit structure

FormulaC2H5ClO
MW80.51
InChIKeySZIFAVKTNFCBPC-UHFFFAOYSA-N
pubchem_compound_cid34
pubchem_compound_canonicalized1
pubchem_cactvs_complexity10
pubchem_cactvs_hbond_acceptor1
pubchem_cactvs_hbond_donor1
pubchem_cactvs_rotatable_bond1
pubchem_cactvs_subskeysAAADcYBAIAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAAAAOggEIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
pubchem_iupac_openeye_name2-chloroethanol
pubchem_iupac_cas_name2-chloroethanol
pubchem_iupac_systematic_name2-chloranylethanol
pubchem_iupac_traditional_name2-chloroethanol
pubchem_iupac_inchiInChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2
pubchem_iupac_inchikeySZIFAVKTNFCBPC-UHFFFAOYSA-N
pubchem_xlogp3_aa0
pubchem_exact_mass80.002892
pubchem_molecular_formulaC2H5ClO
pubchem_molecular_weight80.5135
pubchem_openeye_can_smilesC(CCl)O
pubchem_openeye_iso_smilesC(CCl)O
pubchem_cactvs_tpsa20.2
pubchem_monoisotopic_weight80.002892
pubchem_total_charge0
pubchem_heavy_atom_count4
pubchem_atom_def_stereo_count0
pubchem_atom_udef_stereo_count0
pubchem_bond_def_stereo_count0
pubchem_bond_udef_stereo_count0
pubchem_isotopic_atom_count0
pubchem_component_count1
pubchem_cactvs_tauto_count1
pubchem_coordinate_type1
pubchem_xlogp30