Trimethylenediaminetetraacetic acid (CED0000168)

Record Information

Version

1.0

Creation Date

2016-05-19 03:28:17 UTC

Update Date

2026-08-18 12:20:56 UTC

Accession Number

CHEM010799

Identification

Common Name

Trimethylenediaminetetraacetic acid

Class

Small Molecule

Description

Trimethylenediaminetetraacetic acid (C11H18N2O8) is an organic compound with an average molecular weight of 306.27 g/mol. Trimethylenediaminetetraacetic acid belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in or released from five recorded sources, including drinking water and water supply (specifically drinking water), household cleaning and consumer products such as soap dispensers, and electrical and electronic equipment including antennas, video games, and television systems. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({3-[bis(carboxymethyl)amino]propyl}(carboxymethyl)amino)acetate	Generator

Chemical Formula

C₁₁H₁₈N₂O₈

Average Molecular Mass

306.271 g/mol

Monoisotopic Mass

306.106 g/mol

CAS Registry Number

1939-36-2

IUPAC Name

2-({3-[bis(carboxymethyl)amino]propyl}(carboxymethyl)amino)acetic acid

Traditional Name

propanoldiaminetetracetic acid

SMILES

OC(=O)CN(CCCN(CC(O)=O)CC(O)=O)CC(O)=O

InChI Identifier

InChI=1S/C11H18N2O8/c14-8(15)4-12(5-9(16)17)2-1-3-13(6-10(18)19)7-11(20)21/h1-7H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)

InChI Key

DMQQXDPCRUGSQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Amino acid
Carboxylic acid
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

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	6.48 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-6.8	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	155.68 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	67.21 m³·mol⁻¹	ChemAxon
Polarizability	28.55 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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0bt9-0197000000-bae89722372c4939e2b3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-044i-1591000000-9597d881c90d285901b6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-016r-3790000000-a3e6becfe459ec646bdb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-0029000000-49eb59fc205ce0e92dd1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-1669000000-5720bdd54a9f65d15a7c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001r-9800000000-017d5cc7182ee6d71e83	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
3147.0	Log mg/kg	[1800:5600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
650	Purses Luggage Hand Bags	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	Beta-lactamase VIM-1	Q9XAY4	Pseudomonas aeruginosa	Predicted (SEA)	0.0778492
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	41.2601
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	176.328
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P48029	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	228.487
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 2	P31646	Rattus norvegicus	Predicted (SEA)	1.71268
Click to view 3D structure	Amyloid-beta precursor protein	P05067	Humans	Predicted (SEA)	116.151
Click to view 3D structure	Metallo-beta-lactamase type 2	C7C422	Klebsiella pneumoniae	Predicted (SEA)	5.68299
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	233.158
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	756.694
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	951.318
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	53.4046
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	447.867
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	613.685
Click to view 3D structure	Egl nine homolog 1	Q9GZT9	Humans	Predicted (SEA)	118.642
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	627.309
Click to view 3D structure	Histone lysine demethylase PHF8	Q9UPP1	Humans	Predicted (SEA)	5.99439
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	1895.4
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	1636.7
Click to view 3D structure	Olfactory receptor 51E2	Q9H255	Humans	Predicted (SEA)	4.12601
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	73.7232
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	760.042
Click to view 3D structure	Sodium- and chloride-dependent betaine transporter	P48065	Humans	Predicted (SEA)	3.19182
Click to view 3D structure	Succinate receptor 1	Q99MT6	Mus musculus	Predicted (SEA)	7.70707
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	81.3524