EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	65KJ8P7M9D
EPA CompTox	DTXSID901029660

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

65KJ8P7M9D

EPA CompTox

DTXSID901029660


InChI Key	GAJBHYUAJOTAEW-UHFFFAOYSA-N
Smiles	CCCCCn1cc(C(=O)c2ccccc2I)c2ccccc12
InChI	InChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3

InChI Key

GAJBHYUAJOTAEW-UHFFFAOYSA-N

Smiles

CCCCCn1cc(C(=O)c2ccccc2I)c2ccccc12

InChI

InChI=1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3

Property Name	Value
Molecular Formula	C20H20I1N1O1
Molecular Weight	417.06
AlogP	5.67
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	22.0
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C20H20I1N1O1

Molecular Weight

417.06

AlogP

5.67

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

22.0

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	1206880-66-1
NORMAN SUSDAT
FDA SRS	65KJ8P7M9D
PubChem	57458891
ChemSpider	25991468.0

Resources

Reference

CAS NUMBER

1206880-66-1

NORMAN SUSDAT

FDA SRS

65KJ8P7M9D

PubChem

57458891

ChemSpider

25991468.0

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

AM-679

Structure

Physicochemical Descriptors

Cross References