EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID20953226

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID20953226


InChI Key	BHCBLTRDEYPMFZ-UHFFFAOYSA-N
Smiles	C(C)(=O)NC=1C(=C(C(=C(C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I
InChI	InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)

InChI Key

BHCBLTRDEYPMFZ-UHFFFAOYSA-N

Smiles

C(C)(=O)NC=1C(=C(C(=C(C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I

InChI

InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)

Property Name	Value
Molecular Formula	C16H20I3N3O7
Molecular Weight	746.84
AlogP	1.42
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	9.0
Polar Surface Area	178.69
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C16H20I3N3O7

Molecular Weight

746.84

AlogP

1.42

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

9.0

Polar Surface Area

178.69

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	31127-80-7
NORMAN SUSDAT
PubChem	11115326
ChemSpider	9290459.0

Resources

Reference

CAS NUMBER

31127-80-7

NORMAN SUSDAT

PubChem

11115326

ChemSpider

9290459.0

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

N¹,N³-BIS(2,3-DIHYDROXYPROPYL)-5-[(1-HYDROXYETHYLIDENE)AMINO]-2,4,6-TRIIODOBENZENE-1,3-DICARBOXIMIDIC ACID

Structure

Physicochemical Descriptors

Cross References