1,2,3-Propanetricarboxylic acid (CED0018838)

Record Information

Version

1.0

Creation Date

2016-05-25 18:54:18 UTC

Update Date

2026-05-14 18:09:07 UTC

Accession Number

CHEM022805

Identification

Common Name

1,2,3-Propanetricarboxylic acid

Class

Small Molecule

Description

1,2,3-Propanetricarboxylic acid belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C6H8O6 and an average molecular weight of 176.12 g/mol. The compound is found in or released from 12 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with electric switches, emergency protective devices, radio transmission systems, fixed capacitors and their manufacture, and hybrid capacitors. In the category of household cleaning and consumer products, it is linked to soap detergents, bleaching agents, tobacco pipes, and tobacco smoke filters. Additionally, it is found in building and construction materials such as ladders and fencing. In the realm of food, food processing and cookware, it is associated with fermentation processes for beer. Regarding its biological activity, one recorded protein target for 1,2,3-propanetricarboxylic acid is mitochondrial aconitate hydratase (ACO2).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Carboxyglutaric acid	ChEBI
3-Carboxypentanedioic acid	ChEBI
beta-Carboxyglutaric acid	ChEBI
Carballylic acid	ChEBI
Carboxymethylsuccinic acid	ChEBI
Tricarballylate	Kegg
3-Carboxyglutarate	Generator
3-Carboxypentanedioate	Generator
b-Carboxyglutarate	Generator
b-Carboxyglutaric acid	Generator
beta-Carboxyglutarate	Generator
Β-carboxyglutarate	Generator
Β-carboxyglutaric acid	Generator
Carballylate	Generator
Carboxymethylsuccinate	Generator
Tricarballylic acid	Generator
1,2,3-Propanetricarboxylate	Generator
1,2,3-Tripropanetricarboxylic acid	HMDB
Propane 1,2,3-tricarboxylic acid	HMDB
Tricarballylic acid, trisodium salt	MeSH, HMDB
Propane-1,2,3-tricarboxylate	MeSH, HMDB
Tricarballylic acid, sodium salt	MeSH, HMDB
1,2,3-Propanetricarboxylic acid	ChEBI

Chemical Formula

C₆H₈O₆

Average Molecular Mass

176.124 g/mol

Monoisotopic Mass

176.032 g/mol

CAS Registry Number

99-14-9

IUPAC Name

propane-1,2,3-tricarboxylic acid

Traditional Name

tricarballylic acid

SMILES

OC(=O)CC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

InChI Key

KQTIIICEAUMSDG-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tricarboxylic acid (CHEBI:45969 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	37.8 g/L	ALOGPS
logP	-0.56	ALOGPS
logP	-0.73	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	34.38 m³·mol⁻¹	ChemAxon
Polarizability	14.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-001i-5900000000-71d0f07709d92d993b77	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00b9-9154000000-a5760521d0e943c5a188	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-2900000000-09ae1148bf0e5924cd86	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014r-9100000000-222cb35a32f888421db7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014l-9000000000-89281ca5096f1def31a5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004r-9500000000-2be0c267efe352a03236	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-002r-6900000000-07615c72f45a8c1af8f1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4r-3900000000-30c6cb52a165f67adc79	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-6900000000-b5059f3f2bed0f835b21	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-057i-0900000000-ca7860b303dcd2f2c2e7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00m0-4900000000-096c308c50609212658c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9200000000-504813f916f35f099fd4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0059-1900000000-75e14da97e618b8087db	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0040-3900000000-74e5a6e0a0b40c87e001	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9200000000-62af859e2a81f90f8b55	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9100000000-2d50b55dedd12855fe01	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-9300000000-9771ed0fd1268ec64531	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-bd85aa22caa1da35ab86	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06r6-0900000000-5a19b6ded794c8ac5a9c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-029i-5900000000-f9d16e54ccf2b042be60	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0079-9000000000-15c9b1294cfa6364b10b	Not Available	View Spectrum
MS	MS Spectrum	splash10-01p6-9200000000-49fb526d0b36a4723f55	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2004.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
496	Fencing	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
596	Acaricides	Agriculture & land management	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Mast cell carboxypeptidase A	P15088	Humans	Predicted (SEA)	1.08989
Click to view 3D structure	Glutamate transporter homolog	O59010	Pyrococcus horikoshii (strain ATCC 700860 / DSM 12428 / JCM 9974 /NBRC 100139 / OT-3)	Predicted (SEA)	0.389246
Click to view 3D structure	Excitatory amino acid transporter 3	P43005	Humans	Predicted (SEA)	4.51525
Click to view 3D structure	Metabotropic glutamate receptor 2	P31421	Rattus norvegicus	Predicted (SEA)	11.1324
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	2.33548
Click to view 3D structure	Glutamate carboxypeptidase 2	Q04609	Humans	Predicted (SEA)	4.35956
Click to view 3D structure	N-acetylaspartylglutamate synthase A	Q8IXN7	Humans	Predicted (SEA)	6.46149
Click to view 3D structure	Carboxypeptidase A1	P00730	Bos taurus	Predicted (SEA)	9.49761
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	6.22794
Click to view 3D structure	Metabotropic glutamate receptor 8	P47743	Mus musculus	Predicted (SEA)	4.12601
Click to view 3D structure	Metabotropic glutamate receptor 2	Q14416	Humans	Predicted (SEA)	33.553
Click to view 3D structure	Glutamate receptor ionotropic, kainate 3	P42264	Rattus norvegicus	Predicted (SEA)	7.47353
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P39086	Humans	Predicted (SEA)	5.13805
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	P42260	Rattus norvegicus	Predicted (SEA)	3.73676
Click to view 3D structure	Carboxypeptidase B2	Q96IY4	Humans	Predicted (SEA)	3.97031
Click to view 3D structure	Glutamate carboxypeptidase 2	P70627	Rattus norvegicus	Predicted (SEA)	2.72472
Click to view 3D structure	Glutamate receptor ionotropic, kainate 2	Q13002	Humans	Predicted (SEA)	4.04816
Click to view 3D structure	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	1.08989
Click to view 3D structure	Metabotropic glutamate receptor 6	P35349	Rattus norvegicus	Predicted (SEA)	12.1445
Click to view 3D structure	Metabotropic glutamate receptor 3	P31422	Rattus norvegicus	Predicted (SEA)	26.6244
Click to view 3D structure	Metabotropic glutamate receptor 4	P31423	Rattus norvegicus	Predicted (SEA)	83.5322
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	4.12601
Click to view 3D structure	Dihydroxyacetone phosphate acyltransferase	O15228	Humans	Predicted (SEA)	16.4262
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	5.60514
Click to view 3D structure	Metabotropic glutamate receptor 6	O15303	Humans	Predicted (SEA)	25.9238