EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F72UWG2SWK
EPA CompTox	DTXSID9057711

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F72UWG2SWK

EPA CompTox

DTXSID9057711


InChI Key	FJYJNLIEGUTPIJ-UHFFFAOYSA-N
Smiles	Nc1c(I)cc(I)c(C(=O)N(CCC(O)=O)c2ccccc2)c1I
InChI	InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)

InChI Key

FJYJNLIEGUTPIJ-UHFFFAOYSA-N

Smiles

Nc1c(I)cc(I)c(C(=O)N(CCC(O)=O)c2ccccc2)c1I

InChI

InChI=1S/C16H13I3N2O3/c17-10-8-11(18)15(20)14(19)13(10)16(24)21(7-6-12(22)23)9-4-2-1-3-5-9/h1-5,8H,6-7,20H2,(H,22,23)

Property Name	Value
Molecular Formula	C16H13I3N2O3
Molecular Weight	661.81
AlogP	4.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	83.63
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H13I3N2O3

Molecular Weight

661.81

AlogP

4.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

83.63

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3115-05-7
NORMAN SUSDAT
FDA SRS	F72UWG2SWK
PubChem	18377
ChemSpider	17355.0

Resources

Reference

CAS NUMBER

3115-05-7

NORMAN SUSDAT

FDA SRS

F72UWG2SWK

PubChem

18377

ChemSpider

17355.0

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, 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

IOBENZAMIC ACID

Structure

Physicochemical Descriptors

Cross References