1.0 2016-05-22 06:02:45 UTC 2026-08-21 19:32:54 UTC Aspoxicillin SmallMolecule Aspoxicillin is an organic compound with the chemical formula C21H27N5O7S and an average molecular weight of 493.54 g/mol. Aspoxicillin belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. The substance is found in or released from 28 recorded sources across various sectors. Within healthcare, pharmaceuticals, and veterinary products, it is identified as an antibiotic. In the realm of electrical and electronic equipment, it is associated with antennas, amplifiers, adjustable resistors, colour television systems, discharge lamps, and 11 additional sources. It is also linked to building and construction materials, including ladders, ceilings, fencing, tents or canopies, and stairs and ramps. Furthermore, it is found in food, food processing, and cookware, specifically in the processing of meats. Among household cleaning and consumer products, it is associated with soap dispensers, pipe accessories, tobacco pipes, match receptacles or boxes, and devices for igniting matches. Recorded routes of exposure for this compound include oral and inhalation. C21H27N5O7S 493.54 493.163119403 (2S,5R,6R)-6-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(methyl-C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid aspoxicillin 63358-49-6 [H][C@@](N)(CC(O)=NC)C(O)=N[C@@]([H])(C(O)=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CC=C(O)C=C1 InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1 BHELIUBJHYAEDK-OAIUPTLZSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Peptides 1-hydroxy-2-unsubstituted benzenoids Amino acids Azacyclic compounds Azetidines Benzene and substituted derivatives Carbonyl compounds Carboximidic acids Carboxylic acids Dialkylthioethers Hydrocarbon derivatives Monoalkylamines Monocarboxylic acids and derivatives N-acyl-alpha amino acids and derivatives Organic oxides Organopnictogen compounds Penams Propargyl-type 1,3-dipolar organic compounds Tertiary carboxylic acid amides Thiazolidines Thiohemiaminal derivatives 1-hydroxy-2-unsubstituted benzenoid Alpha peptide Alpha-amino acid or derivatives Amine Amino acid Amino acid or derivatives Aromatic heteropolycyclic compound Azacycle Azetidine Benzenoid Beta-lactam Carbonyl group Carboxamide group Carboximidic acid Carboximidic acid derivative Carboxylic acid Dialkylthioether Hemithioaminal Hydrocarbon derivative Lactam Monocarboxylic acid or derivatives Monocyclic benzene moiety N-acyl-alpha amino acid or derivatives Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Penam Phenol Primary aliphatic amine Primary amine Propargyl-type 1,3-dipolar organic compound Tertiary carboxylic acid amide Thiazolidine Thioether Aromatic heteropolycyclic compounds peptide Detected and Not Quantified logp -4.1 logp -0.69 ALOGPS logs -3.69 ALOGPS solubility 1.01e-01 g/l ALOGPS logp -3.9 ChemAxon pka_strongest_acidic 2.53 ChemAxon pka_strongest_basic 9.91 ChemAxon iupac (2S,5R,6R)-6-{[(2R)-2-{[(2R)-2-amino-1-hydroxy-3-(methyl-C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-2-(4-hydroxyphenyl)ethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid ChemAxon average_mass 493.54 ChemAxon mono_mass 493.163119403 ChemAxon smiles [H][C@@](N)(CC(O)=NC)C(O)=N[C@@]([H])(C(O)=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CC=C(O)C=C1 ChemAxon formula C21H27N5O7S ChemAxon inchi InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1 ChemAxon inchikey BHELIUBJHYAEDK-OAIUPTLZSA-N ChemAxon polar_surface_area 201.63 ChemAxon refractivity 121.12 ChemAxon polarizability 47.59 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f72a2cd7dc0> DB13816 71961 64968