EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W9G4BGW8K4
EPA CompTox	DTXSID80433993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W9G4BGW8K4

EPA CompTox

DTXSID80433993


InChI Key	FEUZHYRXGQTBRO-UHFFFAOYSA-N
Smiles	COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)I
InChI	InChI=1S/C17H20INO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3

InChI Key

FEUZHYRXGQTBRO-UHFFFAOYSA-N

Smiles

COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)I

InChI

InChI=1S/C17H20INO3/c1-21-16-10-14(18)17(22-2)9-12(16)7-8-19-11-13-5-3-4-6-15(13)20/h3-6,9-10,19-20H,7-8,11H2,1-2H3

Property Name	Value
Molecular Formula	C17H20I1N1O3
Molecular Weight	413.05
AlogP	3.35
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	50.72
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H20I1N1O3

Molecular Weight

413.05

AlogP

3.35

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

50.72

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	919797-20-9
NORMAN SUSDAT
FDA SRS	W9G4BGW8K4
PubChem	10001761
ChemSpider	8177342.0

Resources

Reference

CAS NUMBER

919797-20-9

NORMAN SUSDAT

FDA SRS

W9G4BGW8K4

PubChem

10001761

ChemSpider

8177342.0

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

25I-NBOH

Structure

Physicochemical Descriptors

Cross References