1,2,4-Butanetricarboxylic acid, 2-phosphono- (CED0157103)

Record Information
Version1.0
Creation Date2016-05-19 03:50:12 UTC
Update Date2026-08-23 18:28:50 UTC
Accession NumberCHEM012132
Identification
Common Name1,2,4-Butanetricarboxylic acid, 2-phosphono-
ClassSmall Molecule
Description
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.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
2-Phosphonobutane-1,2,4-tricarboxylateGenerator
2-Phosphonobutane-1,2,4-tricarboxylic acid, sodium saltMeSH
PBTAMeSH
2-Phosphonobutane-1,2,4-tricarboxylic acid, trisodium saltMeSH
PBTC Tricarboxylic acidMeSH
Chemical FormulaC7H11O9P
Average Molecular Mass270.130 g/mol
Monoisotopic Mass270.014 g/mol
CAS Registry Number37971-36-1
IUPAC Name2-phosphonobutane-1,2,4-tricarboxylic acid
Traditional Name2-phosphonobutane-1,2,4-tricarboxylic acid
SMILESOC(=O)CCC(CC(O)=O)(C(O)=O)P(O)(O)=O
InChI IdentifierInChI=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)
InChI KeySZHQPBJEOCHCKM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Organophosphonic acid derivative
  • Organophosphonic acid
  • Carboxylic acid
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility21.2 g/LALOGPS
logP-1.1ALOGPS
logP-1.8ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area169.43 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.67 m³·mol⁻¹ChemAxon
Polarizability20.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kbr-0290000000-6c4cfdda68c66ebe078bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06vi-0970000000-5878fb9365c02a0e04a9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0920000000-83372e95c74d89f482e4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00or-0290000000-ad97be96c62d5901681cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pdi-1290000000-d38c87ee5a447f697962Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-057i-9110000000-e6b4927be40120a0da96Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2938.0Log mg/kg[1700:5200]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
3Irrigation waterAgriculture & land managementNot Available
27Water CoolersAppliances, HVAC & refrigerantsNot Available
43Water heatersAppliances, HVAC & refrigerantsNot Available
50GroundwaterAquatic systems & sedimentsNot Available
51Surface waterAquatic systems & sedimentsNot Available
52SeawaterAquatic systems & sedimentsNot Available
53FreshwaterAquatic systems & sedimentsNot Available
70Stormwater runoffAutomotive & urban infrastructureNot Available
88Waterproofing spraysBuilding & ConstructionNot Available
115Drinking waterDrinking water & water supplyNot Available
116Tap waterDrinking water & water supplyNot Available
117Bottled waterDrinking water & water supplyNot Available
118Desalinated waterDrinking water & water supplyNot Available
181Ballast waterMarine, shipping & aquacultureNot Available
182Bilge waterMarine, shipping & aquacultureNot Available
233BrushesPersonal care & cosmeticsNot Available
468Industrial wastewaterWastewater, sanitation & biosolidsNot Available
470Wastewater treatment effluentWastewater, sanitation & biosolidsNot Available
475Mine wastewaterWastewater, sanitation & biosolidsNot Available
477Wastewater, unspecifiedWastewater, sanitation & biosolidsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
592Marine Propulsion Or SteeringMarine, shipping & aquacultureNot Available
612Body Washing Or Cleaning ImplementsPersonal care & cosmeticsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Farnesyl pyrophosphate synthase structureClick to view 3D structureFarnesyl pyrophosphate synthaseP14324HumansPredicted (SEA)20.7079
Click to view 3D structureGlutamyl aminopeptidaseP16406Mus musculusPredicted (SEA)60.0996
Click to view 3D structureGlutamate carboxypeptidase 2P70627Rattus norvegicusPredicted (SEA)8.09632
Geranylgeranyl pyrophosphate synthase structureClick to view 3D structureGeranylgeranyl pyrophosphate synthaseO95749HumansPredicted (SEA)15.492
Click to view 3D structureFarnesyl pyrophosphate synthaseQ0GKD7Leishmania donovaniPredicted (SEA)12.8451
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)132.733
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)6.38364
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)231.913
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)967.977
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)1322.42
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)2.88042
Click to view 3D structureMetabotropic glutamate receptor 8P47743Mus musculusPredicted (SEA)9.88685
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)595.079
Click to view 3D structureIsopentenyl-diphosphate Delta-isomerase 1O35760Rattus norvegicusPredicted (SEA)1.40129
Click to view 3D structureFarnesyl pyrophosphate synthaseP05369Rattus norvegicusPredicted (SEA)1.40129
Click to view 3D structureSuccinate receptor 1Q99MT6Mus musculusPredicted (SEA)3.81461
Glutamate carboxypeptidase 2 structureClick to view 3D structureGlutamate carboxypeptidase 2Q04609HumansPredicted (SEA)88.0475
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)1305.06
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)75.8251
Click to view 3D structureATP-citrate synthaseP16638Rattus norvegicusPredicted (SEA)0.778492
Click to view 3D structureN-acetylaspartylglutamate synthase AQ8IXN7HumansPredicted (SEA)25.8459
Click to view 3D structureType IV secretion-like conjugative transfer relaxase protein TraIB1LRJ1Escherichia coli (strain SMS-3-5 / SECEC)Predicted (SEA)0.0778492
Gamma-glutamyl hydrolase structureClick to view 3D structureGamma-glutamyl hydrolaseQ92820HumansPredicted (SEA)3.89246
Click to view 3D structurePhosphoglycerate kinaseP00560Saccharomyces cerevisiae S288cPredicted (SEA)0.389246
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)2.88042
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID61973
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References