EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0B62S0B44U

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0B62S0B44U


InChI Key	DEVLRUOLAOLLCZ-UHFFFAOYSA-N
Smiles	CCCOC(=O)c1c(I)cc(I)c(N(C(C)=O)C(C)=O)c1I
InChI	InChI=1S/C14H14I3NO4/c1-4-5-22-14(21)11-9(15)6-10(16)13(12(11)17)18(7(2)19)8(3)20/h6H,4-5H2,1-3H3

InChI Key

DEVLRUOLAOLLCZ-UHFFFAOYSA-N

Smiles

CCCOC(=O)c1c(I)cc(I)c(N(C(C)=O)C(C)=O)c1I

InChI

InChI=1S/C14H14I3NO4/c1-4-5-22-14(21)11-9(15)6-10(16)13(12(11)17)18(7(2)19)8(3)20/h6H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C14H14I3N1O4
Molecular Weight	640.81
AlogP	3.97
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	63.68
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H14I3N1O4

Molecular Weight

640.81

AlogP

3.97

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

63.68

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	5579-08-8
NORMAN SUSDAT
FDA SRS	0B62S0B44U

Resources

Reference

CAS NUMBER

5579-08-8

NORMAN SUSDAT

FDA SRS

0B62S0B44U

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

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Structure

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