EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70726967

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70726967


InChI Key	NJNMIPDEUMTYNV-UHFFFAOYSA-N
Smiles	COC1=CC(=C(C=C1CCNCC2=C3C(=CC=C2)OCO3)OC)I
InChI	InChI=1S/C18H20INO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3

InChI Key

NJNMIPDEUMTYNV-UHFFFAOYSA-N

Smiles

COC1=CC(=C(C=C1CCNCC2=C3C(=CC=C2)OCO3)OC)I

InChI

InChI=1S/C18H20INO4/c1-21-16-9-14(19)17(22-2)8-12(16)6-7-20-10-13-4-3-5-15-18(13)24-11-23-15/h3-5,8-9,20H,6-7,10-11H2,1-2H3

Property Name	Value
Molecular Formula	C18H20I1N1O4
Molecular Weight	441.04
AlogP	3.37
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	48.95
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H20I1N1O4

Molecular Weight

441.04

AlogP

3.37

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

48.95

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	919797-25-4
NORMAN SUSDAT
PubChem	57507899
ChemSpider	26234932.0

Resources

Reference

CAS NUMBER

919797-25-4

NORMAN SUSDAT

PubChem

57507899

ChemSpider

26234932.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

N-[(2H-1,3-BENZODIOXOL-4-YL)METHYL]-2-(4-IODO-2,5-DIMETHOXYPHENYL)ETHAN-1-AMINE

Structure

Physicochemical Descriptors

Cross References