EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8069808

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8069808


InChI Key	PMWAPTJFFJZQJG-UHFFFAOYSA-N
Smiles	Cc1c(C#N)c(NCCCOCCOc2ccccc2)nc(NCCCOCCOc2ccccc2)c1N=Nc1ccc(cc1)N=Nc1ccccc1
InChI	InChI=1S/C41H44N8O4/c1-32-38(31-42)40(43-23-11-25-50-27-29-52-36-15-7-3-8-16-36)45-41(44-24-12-26-51-28-30-53-37-17-9-4-10-18-37)39(32)49-48-35-21-19-34(20-22-35)47-46-33-13-5-2-6-14-33/h2-10,13-22H,11-12,23-30H2,1H3,(H2,43,44,45)/b47-46+,49-48+

InChI Key

PMWAPTJFFJZQJG-UHFFFAOYSA-N

Smiles

Cc1c(C#N)c(NCCCOCCOc2ccccc2)nc(NCCCOCCOc2ccccc2)c1N=Nc1ccc(cc1)N=Nc1ccccc1

InChI

InChI=1S/C41H44N8O4/c1-32-38(31-42)40(43-23-11-25-50-27-29-52-36-15-7-3-8-16-36)45-41(44-24-12-26-51-28-30-53-37-17-9-4-10-18-37)39(32)49-48-35-21-19-34(20-22-35)47-46-33-13-5-2-6-14-33/h2-10,13-22H,11-12,23-30H2,1H3,(H2,43,44,45)/b47-46+,49-48+

Property Name	Value
Molecular Formula	C41H44N8O4
Molecular Weight	712.35
AlogP	9.31
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	21.0
Polar Surface Area	150.33
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C41H44N8O4

Molecular Weight

712.35

AlogP

9.31

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

21.0

Polar Surface Area

150.33

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	63281-05-0
NORMAN SUSDAT
PubChem	173912
ChemSpider	151778.0

Resources

Reference

CAS NUMBER

63281-05-0

NORMAN SUSDAT

PubChem

173912

ChemSpider

151778.0

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

3-PYRIDINECARBONITRILE, 4-METHYL-2,6-BIS[[3-(2-PHENOXYETHOXY)PROPYL]AMINO]-5-[[4-(PHENYLAZO)PHENYL]AZO]-

Structure

Physicochemical Descriptors

Cross References