Diethylenetriaminepentaacetic acid

CAS 67-43-6  ·  C14H23N3O10  ·  MW 393.35 g/mol

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3D model Diethylenetriaminepentaacetic acid, CAS 67-43-6, molecular formula C14H23N3O10, molar mass 393.35 g/mol
About Diethylenetriaminepentaacetic acid

Diethylenetriaminepentaacetic acid is a chemical compound registered under number CAS 67-43-6, with the molecular formula C14H23N3O10, and a molar mass of 393.35 g/mol.

The molecule contains 50 atoms connected by 49 chemical bonds. The full systematic IUPAC name of this compound is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid. The interactive 3D model above lets you view the spatial arrangement of the atoms — you can rotate it with the mouse, zoom with the scroll wheel, and switch between skeletal / Ball & Stick / Space Fill visualization modes.

In terms of physicochemical properties, the partition coefficient logP = -8.5 (negative value, a hydrophilic compound), polar surface area PSA = 196 Ų, 5 donors and 13 hydrogen bond acceptors. These parameters are key when assessing bioavailability and interaction with biomolecules.

Chemical data for this compound comes from PubChem (NIH NLM NCBI), one of the world's largest chemical databases. All information is updated automatically and enriched with GHS hazard statement translations compliant with the CLP Regulation (EC 1272/2008). The widget above may be used for educational, research and commercial purposes.

Physicochemical properties
Molecular formulaC14H23N3O10
Molar mass393.35 g/mol
IUPAC2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
SMILESC(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIKeyQPCDCPDFJACHGM-UHFFFAOYSA-N
logP (XLogP3)-8.5
PSA196 Ų
HBD / HBA5 / 13
PubChem CIDCID 3053 ↗
GHS safety

Signal word: Danger

GHS07
GHS07
GHS08
GHS08

? — H360D

H332 — Harmful if inhaled

H373 — May cause damage to organs through prolonged or repeated exposure

H319 — Causes serious eye irritation

Scientific literature

Brak articles naukowych dla CAS 67-43-6 w PubMed / OpenAlex / Semantic Scholar.

Synonyms
Pentetic acid · diethylenetriaminepentaacetic acid · 67-43-6 · DTPA · Detapac · Detarex · Titriplex V · Monaquest CAI · Perma kleer · Dabeersen 503 · CHEL 330 acid · Penthanil · Penthamil · Chel DTPA · Dissolvine D
Data sources
Related molecules
📜 License & provenancePREDICTED MODEL · NOT VERIFIEDMolGod_License_1
PREDICTED MODEL — NOT VERIFIED
computed by MolGod Scientific · experimental feature (beta) · may contain errors

No source 3-D conformer was available to MolGod for this substance. MolGod Scientific computed this geometry from the structural formula with RDKit 2026.03.6 (ETKDGv3 conformer generation, MMFF94 force-field optimisation; lowest-energy converged conformer of a fixed-seed set). It is not a measured structure, it does not come from PubChem, and it has not been compared with experimental data. It shows one possible conformation.

Methods and references
  1. RDKit: Open-source cheminformatics, version 2026.03.6. Zenodo. doi:10.5281/zenodo.22140358 (all versions: doi:10.5281/zenodo.591637)
  2. Riniker S, Landrum GA. Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation. J. Chem. Inf. Model. 2015, 55, 2562-2574. doi:10.1021/acs.jcim.5b00654
  3. Wang S, Witek J, Landrum GA, Riniker S. Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences. J. Chem. Inf. Model. 2020, 60, 2044-2058. doi:10.1021/acs.jcim.0c00025
  4. Halgren TA. Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94. J. Comput. Chem. 1996, 17, 490-519. doi:10.1002/(SICI)1096-987X(199604)17:5/6<490::AID-JCC1>3.0.CO;2-P
  5. Tosco P, Stiefl N, Landrum G. Bringing the MMFF force field to the RDKit: implementation and validation. J. Cheminform. 2014, 6, 37. doi:10.1186/s13321-014-0037-3
  6. Heller SR, McNaught A, Pletnev I, Stein S, Tchekhovskoi D. InChI, the IUPAC International Chemical Identifier. J. Cheminform. 2015, 7, 23. doi:10.1186/s13321-015-0068-4
  7. Kim S, Chen J, Cheng T, et al. PubChem 2025 update. Nucleic Acids Res. 2025, 53, D1516-D1525. doi:10.1093/nar/gkae1059 Compound record: https://pubchem.ncbi.nlm.nih.gov/compound/3053
  8. Bolton EE, Kim S, Bryant SH. PubChem3D: Conformer generation. J. Cheminform. 2011, 3, 4. doi:10.1186/1758-2946-3-4 (cited for contrast: no source 3-D conformer was available to MolGod for this record)
Diethylenetriaminepentaacetic acid (CAS 67-43-6), C14H23N3O10 - 3D ball-and-stick molecular model, engraved element symbols (C H N O), MolGod STL previewDownload image

MG-STL-67-43-6-ENGRAVED · 609,962 △ · 29 MB · SHA-256 1a7d2b4c2e363a4c

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Diethylenetriaminepentaacetic acid (CAS 67-43-6), C14H23N3O10 - 3D ball-and-stick molecular model, MolGod STL previewDownload image

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Model
Diethylenetriaminepentaacetic acid · 67-43-6
InChIKey
QPCDCPDFJACHGM-UHFFFAOYSA-N
License
CC BY-SA 4.0 International (source rights undetermined — not yet granted)
Attribution
MolGod Scientific — Diethylenetriaminepentaacetic acid (CAS 67-43-6)
License & provenance record
Diethylenetriaminepentaacetic acid (CAS 67-43-6) →
MolGod molecule record
Diethylenetriaminepentaacetic acid →
Source data
PubChem CID 3053 ↗
Model information
STL generated by MolGod · MolGod STL Exporter build 48804cd20b0d · generated 2026-10-14
SHA-256 (STL)
dbe67e5ba8606302e05d210980708a71b21acd12b9a16cff9c06ce13cc46ffe3
MD5 (STL)
c21c7c428e6167381ba98957c26e8e7b
Model identifier
MG-STL-67-43-6
Transformation
MolGod Scientific ball-and-stick mesh
Changes
PREDICTED geometry computed by MolGod Scientific (RDKit), NOT verified; rendered as a triangulated mesh.
Wikimedia Commons
not published yet

This license applies to the MolGod-created STL mesh, not automatically to third-party source material.

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