1.0 2016-09-30 22:48:33 UTC 2020-05-11 20:45:02 UTC BMDB0001879 BMDB01879 Aspirin 2-(ACETYLOXY)benzoIC ACID 2-Acetoxybenzenecarboxylic acid 2-Acetoxybenzoic acid Acetylsalicylate Acetylsalicylsaeure Acide 2-(acetyloxy)benzoique Acide acetylsalicylique Acido acetilsalicilico Acidum acetylsalicylicum ASA Azetylsalizylsaeure Easprin O-Acetoxybenzoic acid O-Acetylsalicylic acid O-Carboxyphenyl acetate Salicylic acid acetate Acetylsalicylic acid Aspalon Durlaza 2-(ACETYLOXY)benzoate 2-Acetoxybenzenecarboxylate 2-Acetoxybenzoate O-Acetoxybenzoate O-Acetylsalicylate O-Carboxyphenyl acetic acid Salicylate acetate Salicylic acid acetic acid 2-Carboxyphenyl acetate Acenterine Acetard Aceticyl Acetol Acetonyl Acetophen Acetosal Acetosalin Acetylin Acetyonyl Acetysal Acetysalicylic acid Acylpyrin Asatard Aspergum Aspirdrops Benaspir Bialpirinia Bufferin Caprin Cardioaspirina Ecolen Ecotrin Empirin Endosprin Endydol O-(Acetyloxy)benzoate O-(Acetyloxy)benzoic acid Persistin Pharmacin Polopiryna Premaspin Rheumintabletten Rhodine Salcetogen Saletin Salospir Solprin Solprin acid Solpyron Tasprin Temperal Toldex Triaminicin Magnecyl Polopirin Solupsan Zorprin Dispril Aloxiprimum Colfarit Micristin Acid, acetylsalicylic C9H8O4 180.1574 180.042258744 2-(acetyloxy)benzoic acid aspirin 50-78-2 CC(=O)OC1=CC=CC=C1C(O)=O InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) BSYNRYMUTXBXSQ-UHFFFAOYSA-N belongs to the class of organic compounds known as acylsalicylic acids. These are o-acylated derivatives of salicylic acid. Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Acylsalicylic acids Benzoic acids Benzoyl derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Phenol esters Phenoxy compounds Acylsalicylic acid Aromatic homomonocyclic compound Benzoic acid Benzoyl Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Phenol ester Phenoxy compound Aromatic homomonocyclic compounds acetate ester benzoic acids salicylates Solid melting_point 135 °C logp 1.19 HANSCH,C ET AL. (1995) logp 1.43 ALOGPS logs -2.09 ALOGPS logp 1.24 ChemAxon pka_strongest_acidic 3.41 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 2-(acetyloxy)benzoic acid ChemAxon average_mass 180.1574 ChemAxon mono_mass 180.042258744 ChemAxon smiles CC(=O)OC1=CC=CC=C1C(O)=O ChemAxon formula C9H8O4 ChemAxon inchi InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) ChemAxon inchikey BSYNRYMUTXBXSQ-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 44.45 ChemAxon polarizability 17.1 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 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::NmrOneD 1776 Specdb::NmrOneD 2407 Specdb::NmrOneD 3097 Specdb::CMs 786 Specdb::CMs 1003 Specdb::CMs 7757 Specdb::CMs 27401 Specdb::CMs 27421 Specdb::CMs 30117 Specdb::CMs 30469 Specdb::CMs 31361 Specdb::CMs 32298 Specdb::CMs 38166 Specdb::CMs 161455 Specdb::NmrTwoD 1716 Specdb::EiMs 628 Specdb::MsIr 1429 Specdb::MsIr 1430 Specdb::MsIr 1431 Specdb::MsMs 1777 Specdb::MsMs 1778 Specdb::MsMs 1779 Specdb::MsMs 5543 Specdb::MsMs 5544 Specdb::MsMs 255762 Specdb::MsMs 255763 Specdb::MsMs 255764 Specdb::MsMs 275703 Specdb::MsMs 275704 Specdb::MsMs 275705 Specdb::MsMs 436679 Specdb::MsMs 436680 Specdb::MsMs 436681 Specdb::MsMs 436682 Specdb::MsMs 436683 Specdb::MsMs 436684 Specdb::MsMs 436685 Specdb::MsMs 436686 Specdb::MsMs 436687 Specdb::MsMs 444374 Specdb::MsMs 444375 Specdb::MsMs 444376 Specdb::MsMs 444377 Specdb::MsMs 444378 Platelet Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 C01405 2157 FDB000894 DB00945 2244 15365 C00054084 CPD-524 Aspirin 45400 Chen, Hong; Long, Xiang; Huang, Siqing. Synthesis of aspirin with vitamin C as catalyst. Huaxue Shijie (2004), 45(12), 642-643.