(-)-2,3-Dimethylbutane-1,2,3-tricarboxylic acid (CED0158618)

Record Information

Version

1.0

Creation Date

2026-04-04 23:35:40 UTC

Update Date

2026-04-04 23:35:40 UTC

SynCED ID

CED0158618

Secondary Accession Numbers

CHEM085165

Identification

Common Name

(-)-2,3-Dimethylbutane-1,2,3-tricarboxylic acid

Class

Small Molecule

Description

(-)-2,3-Dimethylbutane-1,2,3-tricarboxylic acid is an organic compound with the formula C9H14O6. (-)-2,3-Dimethylbutane-1,2,3-tricarboxylic acid belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance is found in or released from one recorded source: Building & Construction (Ladders).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₄O₆

Average Molecular Mass

Not Available

Monoisotopic Mass

218.079 g/mol

CAS Registry Number

2385-74-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1/C9H14O6/c1-8(2,6(12)13)9(3,7(14)15)4-5(10)11/h4H2,1-3H3,(H,10,11)(H,12,13)(H,14,15)

InChI Key

MJCJFUJXVGIUOD-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5330.0 Log mg/kg [3000:9500]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000498	Ladders?Ladders, commonly used in various construction and maintenance activities, can become a source of synthetic chemical contamination due to the materials and coatings applied during their manufacture and use.	Building & Construction	PubChem
CEDs000592	Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.	Marine, shipping & aquaculture	PubChem
CEDs000698	Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.	Mining & metal processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.289 Low confidence Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	ATP-citrate synthase	P16638	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.238 Applicability Domain 0.407 Statistical Significance 8.00e-05 Supporting Reference Compounds 5 E-value 0.622794
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.407 Statistical Significance 0.0487 Supporting Reference Compounds 56 E-value 379.359
Click to view 3D structure	Solute carrier family 13 member 2	Q13183	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 8.40e-04 Supporting Reference Compounds 1 E-value 6.53933
Click to view 3D structure	Na(+)/citrate cotransporter	Q8CJ44	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 8.40e-04 Supporting Reference Compounds 1 E-value 6.53933
Click to view 3D structure	Na(+)/citrate cotransporter	Q67BT3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 8.40e-04 Supporting Reference Compounds 1 E-value 6.53933
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.241 Low confidence Statistical Significance 0.1367 Supporting Reference Compounds 197 E-value 1064.35
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.241 Low confidence Statistical Significance 0.1863 Supporting Reference Compounds 127 E-value 1450.18
Click to view 3D structure	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.222 Applicability Domain 0.222 Low confidence Statistical Significance 3.40e-04 Supporting Reference Compounds 1 E-value 2.64687
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.233 Low confidence Statistical Significance 0.03 Supporting Reference Compounds 35 E-value 233.859
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	Prediction Confidence Score 0.221 Applicability Domain 0.233 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 14 E-value 8.95266
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.219 Low confidence Statistical Significance 3.10e-04 Supporting Reference Compounds 1 E-value 2.41333
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.241 Low confidence Statistical Significance 0.1922 Supporting Reference Compounds 89 E-value 1495.95
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.214 Applicability Domain 0.214 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 8.09632
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	Prediction Confidence Score 0.213 Applicability Domain 0.273 Low confidence Statistical Significance 0.0746 Supporting Reference Compounds 41 E-value 580.677
Click to view 3D structure	Succinate receptor 1	Q99MT6	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.273 Low confidence Statistical Significance 9.60e-04 Supporting Reference Compounds 2 E-value 7.47353
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.241 Low confidence Statistical Significance 0.4255 Supporting Reference Compounds 192 E-value 3312.48
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.261 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 9 E-value 9.49761
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.241 Low confidence Statistical Significance 0.0157 Supporting Reference Compounds 21 E-value 122.301
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.241 Low confidence Statistical Significance 0.4363 Supporting Reference Compounds 149 E-value 3396.48
Click to view 3D structure	Perilipin-1	O60240	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.417 Statistical Significance 0.1099 Supporting Reference Compounds 47 E-value 855.641
Click to view 3D structure	Lysine-specific demethylase 5C	P41229	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.233 Low confidence Statistical Significance 0.1426 Supporting Reference Compounds 45 E-value 1109.9
Click to view 3D structure	Lysine-specific demethylase 4E	B2RXH2	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.231 Low confidence Statistical Significance 0.1477 Supporting Reference Compounds 39 E-value 1149.68
Click to view 3D structure	Inward rectifier potassium channel 2	P35561	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.195 Applicability Domain 0.195 Low confidence Statistical Significance 0.0757 Supporting Reference Compounds 1 E-value 589.552
Click to view 3D structure	3-dehydroquinate dehydratase	P15474	Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)	Predicted (SEA)	Prediction Confidence Score 0.19 Applicability Domain 0.417 Statistical Significance 1.30e-04 Supporting Reference Compounds 3 E-value 1.01204