EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4RIY10WM82
EPA CompTox	DTXSID7022386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4RIY10WM82

EPA CompTox

DTXSID7022386


InChI Key	JEYWNNAZDLFBFF-UHFFFAOYSA-N
Smiles	COc1ccc2C(=C(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1
InChI	InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3

InChI Key

JEYWNNAZDLFBFF-UHFFFAOYSA-N

Smiles

COc1ccc2C(=C(CCc2c1)c1ccccc1)c1ccc(OCCN2CCCC2)cc1

InChI

InChI=1S/C29H31NO2/c1-31-26-14-16-28-24(21-26)11-15-27(22-7-3-2-4-8-22)29(28)23-9-12-25(13-10-23)32-20-19-30-17-5-6-18-30/h2-4,7-10,12-14,16,21H,5-6,11,15,17-20H2,1H3

Property Name	Value
Molecular Formula	C29H31N1O2
Molecular Weight	425.24
AlogP	6.08
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	21.7
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C29H31N1O2

Molecular Weight

425.24

AlogP

6.08

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

21.7

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	1845-11-0
NORMAN SUSDAT
FDA SRS	4RIY10WM82
PubChem	4416
ChemSpider	4263.0

Resources

Reference

CAS NUMBER

1845-11-0

NORMAN SUSDAT

FDA SRS

4RIY10WM82

PubChem

4416

ChemSpider

4263.0

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

NAFOXIDINE

Structure

Physicochemical Descriptors

Cross References