1.0 2016-09-30 22:54:12 UTC 2020-04-22 15:10:40 UTC BMDB0002334 BMDB02334 Benzoquinoneacetic acid Benzoquinoneacetate BQA Benzoquinone acetic acid 2-(3,6-Dioxocyclohexa-1,4-dien-1-yl)acetate C8H6O4 166.1308 166.02660868 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetic acid benzoquinoneacetic acid 10275-07-7 OC(=O)CC1=CC(=O)C=CC1=O InChI=1S/C8H6O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12) RAPRJRLALQKSHB-UHFFFAOYSA-N belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds P-benzoquinones Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homomonocyclic compound Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide P-benzoquinone Aliphatic homomonocyclic compounds Solid logp 0.41 ALOGPS logs -1.48 ALOGPS logp 0.54 ChemAxon pka_strongest_acidic 3.88 ChemAxon pka_strongest_basic -8.5 ChemAxon iupac 2-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetic acid ChemAxon average_mass 166.1308 ChemAxon mono_mass 166.02660868 ChemAxon smiles OC(=O)CC1=CC(=O)C=CC1=O ChemAxon formula C8H6O4 ChemAxon inchi InChI=1S/C8H6O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12) ChemAxon inchikey RAPRJRLALQKSHB-UHFFFAOYSA-N ChemAxon polar_surface_area 71.44 ChemAxon refractivity 41.65 ChemAxon polarizability 14.58 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 25325 Specdb::CMs 38370 Specdb::CMs 134235 Specdb::CMs 141969 Specdb::NmrOneD 122258 Specdb::NmrOneD 122259 Specdb::NmrOneD 122260 Specdb::NmrOneD 122261 Specdb::NmrOneD 122262 Specdb::NmrOneD 122263 Specdb::NmrOneD 122264 Specdb::NmrOneD 122265 Specdb::NmrOneD 122266 Specdb::NmrOneD 122267 Specdb::NmrOneD 122268 Specdb::NmrOneD 122269 Specdb::NmrOneD 122270 Specdb::NmrOneD 122271 Specdb::NmrOneD 122272 Specdb::NmrOneD 122273 Specdb::NmrOneD 122274 Specdb::NmrOneD 122275 Specdb::NmrOneD 122276 Specdb::NmrOneD 122277 Specdb::MsIr 1742 Specdb::MsIr 1743 Specdb::MsIr 1744 Specdb::MsMs 322063 Specdb::MsMs 322064 Specdb::MsMs 322065 Specdb::MsMs 369859 Specdb::MsMs 369860 Specdb::MsMs 369861 Specdb::MsMs 2460391 Specdb::MsMs 2460392 Specdb::MsMs 2460393 Specdb::MsMs 2478248 Specdb::MsMs 2478249 Specdb::MsMs 2478250 13628337 FDB022966 21252288 6628