EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	75K1F1JBKR
EPA CompTox	DTXSID8042054

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

75K1F1JBKR

EPA CompTox

DTXSID8042054


InChI Key	QBEXFUOWUYCXNI-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N
InChI	InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

InChI Key

QBEXFUOWUYCXNI-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N

InChI

InChI=1S/C15H17I2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3

Property Name	Value
Molecular Formula	C15H17I2N1O2
Molecular Weight	496.93
AlogP	5.03
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	50.09
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H17I2N1O2

Molecular Weight

496.93

AlogP

5.03

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

50.09

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	3861-47-0
NORMAN SUSDAT
FDA SRS	75K1F1JBKR
PubChem	19730
ChemSpider	18586.0

Resources

Reference

CAS NUMBER

3861-47-0

NORMAN SUSDAT

FDA SRS

75K1F1JBKR

PubChem

19730

ChemSpider

18586.0

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

IOXYNIL OCTANOATE

Structure

Physicochemical Descriptors

Cross References