EcoDrugPlus


Synonyms	DOT-A DOTA Dota acid NSC-681107 Tetraxetan
Status
Molecule Category	Free-form
UNII	1HTE449DGZ
EPA CompTox	DTXSID60208984


InChI Key	WDLRUFUQRNWCPK-UHFFFAOYSA-N
Smiles	O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChI	InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)

Property Name	Value
Molecular Formula	C16H28N4O8
Molecular Weight	404.42
AlogP	-2.45
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	162.16
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	28.0

Resources	Reference
ChEBI	61028
ChEMBL	CHEMBL1721515
FDA SRS	1HTE449DGZ
Guide to Pharmacology	5538
PubChem	121841
SureChEMBL	SCHEMBL18018
ZINC	ZINC000022059268

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TETRAXETAN

Structure

Physicochemical Descriptors

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