EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S0GPJ58I2D
EPA CompTox	DTXSID20868508

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S0GPJ58I2D

EPA CompTox

DTXSID20868508


InChI Key	ZFOVUHQJAMLXDS-UHFFFAOYSA-N
Smiles	CN(CC(O)CO)C(=O)c1c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c1I
InChI	InChI=1S/C16H20I3N3O7/c1-22(3-7(26)5-24)16(29)10-12(18)8(14(20)27)11(17)9(13(10)19)15(28)21-2-6(25)4-23/h6-7,23-26H,2-5H2,1H3,(H2,20,27)(H,21,28)

InChI Key

ZFOVUHQJAMLXDS-UHFFFAOYSA-N

Smiles

CN(CC(O)CO)C(=O)c1c(I)c(C(N)=O)c(I)c(C(=O)NCC(O)CO)c1I

InChI

InChI=1S/C16H20I3N3O7/c1-22(3-7(26)5-24)16(29)10-12(18)8(14(20)27)11(17)9(13(10)19)15(28)21-2-6(25)4-23/h6-7,23-26H,2-5H2,1H3,(H2,20,27)(H,21,28)

Property Name	Value
Molecular Formula	C16H20I3N3O7
Molecular Weight	746.84
AlogP	0.47
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	9.0
Polar Surface Area	177.9
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C16H20I3N3O7

Molecular Weight

746.84

AlogP

0.47

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

9.0

Polar Surface Area

177.9

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	79211-34-0
NORMAN SUSDAT
FDA SRS	S0GPJ58I2D

Resources

Reference

CAS NUMBER

79211-34-0

NORMAN SUSDAT

FDA SRS

S0GPJ58I2D

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

IOTRISIDE

Structure

Physicochemical Descriptors

Cross References