1.0 2016-05-19 03:50:12 UTC 2026-08-23 18:28:50 UTC 1,2,4-Butanetricarboxylic acid, 2-phosphono- SmallMolecule 1,2,4-Butanetricarboxylic acid, 2-phosphono- is an organic compound with the formula C7H11O9P and an average molecular weight of 270.13 g/mol. 1,2,4-Butanetricarboxylic acid, 2-phosphono- belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. In industrial applications, this substance is utilized as a chelating agent, a pH regulating agent, and a corrosion inhibitor. The compound has been identified in 19 recorded sources across several sectors. Within drinking water and water supply, it is found in tap water, bottled water, desalinated water, and general drinking water. It is present in aquatic systems and sediments, including freshwater, seawater, groundwater, and surface water. In the sector of wastewater, sanitation, and biosolids, it is recorded in mine wastewater, industrial wastewater, wastewater treatment effluent, and unspecified wastewater. Additionally, it is found in irrigation water used in agriculture and land management, and in bilge water and ballast water associated with marine, shipping, and aquaculture. The compound is also linked to appliances, HVAC, and refrigerants, specifically appearing in water heaters and water coolers. Exposure to 1,2,4-Butanetricarboxylic acid, 2-phosphono- can occur through oral, inhalation, and touch routes. PMT C7H11O9P 270.13 270.014068932 2-phosphonobutane-1,2,4-tricarboxylic acid 2-phosphonobutane-1,2,4-tricarboxylic acid 37971-36-1 OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16) SZHQPBJEOCHCKM-UHFFFAOYSA-N Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organic phosphonic acids Organophosphorus compounds Organopnictogen compounds Aliphatic acyclic compound Carbonyl group Carboxylic acid Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Organophosphonic acid Organophosphonic acid derivative Organophosphorus compound Organopnictogen compound Tricarboxylic acid or derivatives Aliphatic acyclic compounds Detected and Not Quantified logp -2.8 logp -1.13 ALOGPS logs -1.11 ALOGPS solubility 2.12e+01 g/l ALOGPS logp -1.8 ChemAxon pka_strongest_acidic 1.51 ChemAxon iupac 2-phosphonobutane-1,2,4-tricarboxylic acid ChemAxon average_mass 270.13 ChemAxon mono_mass 270.014068932 ChemAxon smiles OC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O ChemAxon formula C7H11O9P ChemAxon inchi InChI=1S/C7H11O9P/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16) ChemAxon inchikey SZHQPBJEOCHCKM-UHFFFAOYSA-N ChemAxon polar_surface_area 169.43 ChemAxon refractivity 49.67 ChemAxon polarizability 20.86 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bf392f1e0> 61973 55824