1.0 2016-05-25 18:10:07 UTC 2026-04-02 23:26:37 UTC Trigonelline SmallMolecule Trigonelline belongs to the alkaloids and derivatives, a superclass within the organic compounds. It has a chemical formula of C7H7NO2 and an average molecular weight of 137.14 g/mol. Biologically, the compound acts as an antioxidant (PMC12595288, PMC9826852) and has a therapeutic effect on cancer (PMC10300961). The compound is found in or released from 28 recorded sources across multiple sectors. These include electrical and electronic equipment, such as batteries, capacitors, cell phones, printed circuit boards, and wires and cables. Within household cleaning and consumer products, it is associated with soap detergents, perfumes within detergents and soaps, cigar cigarettes, pipe accessories, and other smoking requisites. In the food, food processing and cookware sector, it is linked to food preservation, food packaging, the preparation of vinegar, and fermentation processes for beer. Other sources include synthetic textiles, carpets and rugs, medical devices, and indoor air. Recorded exposure routes for trigonelline include oral, inhalation, and touch. PFAS Phytotoxin C7H7NO2 137.136 137.047678473 1-methylpyridin-1-ium-3-carboxylate trigonelline 535-83-1 C[N+]1=CC(=CC=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 WWNNZCOKKKDOPX-UHFFFAOYSA-N Organic compounds Alkaloids and derivatives Alkaloids and derivatives Azacyclic compounds Carboxylic acid salts Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives N-methylpyridinium compounds Organic oxides Organic salts Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Pyridinecarboxylic acids Pyridinium derivatives Vinylogous amides Alkaloid or derivatives Aromatic heteromonocyclic compound Azacycle Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives N-methylpyridinium Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridine Pyridine carboxylic acid Pyridine carboxylic acid or derivatives Pyridinium Vinylogous amide Aromatic heteromonocyclic compounds Pyridine alkaloids a small molecule alkaloid iminium betaine Detected and Not Quantified logp -3.30 ALOGPS logs -2.77 ALOGPS solubility 3.23e-01 g/l ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 2.78 ChemAxon iupac 1-methylpyridin-1-ium-3-carboxylate ChemAxon average_mass 137.136 ChemAxon mono_mass 137.047678473 ChemAxon smiles C[N+]1=CC(=CC=C1)C([O-])=O ChemAxon formula C7H7NO2 ChemAxon inchi InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 ChemAxon inchikey WWNNZCOKKKDOPX-UHFFFAOYSA-N ChemAxon polar_surface_area 44.01 ChemAxon refractivity 48.15 ChemAxon polarizability 13.4 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3f05140> 5570 5369