EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID1072555

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID1072555


InChI Key	VIRORHJDLRRCJG-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCOC(=O)COc1ccccc1)CCC#N
InChI	InChI=1S/C25H23N5O5/c26-15-4-16-29(17-18-34-25(31)19-35-24-5-2-1-3-6-24)22-11-7-20(8-12-22)27-28-21-9-13-23(14-10-21)30(32)33/h1-3,5-14H,4,16-19H2/b28-27+

InChI Key

VIRORHJDLRRCJG-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(cc1)N=Nc1ccc(cc1)N(CCOC(=O)COc1ccccc1)CCC#N

InChI

InChI=1S/C25H23N5O5/c26-15-4-16-29(17-18-34-25(31)19-35-24-5-2-1-3-6-24)22-11-7-20(8-12-22)27-28-21-9-13-23(14-10-21)30(32)33/h1-3,5-14H,4,16-19H2/b28-27+

Property Name	Value
Molecular Formula	C25H23N5O5
Molecular Weight	473.17
AlogP	5.35
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	12.0
Polar Surface Area	130.42
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C25H23N5O5

Molecular Weight

473.17

AlogP

5.35

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

12.0

Polar Surface Area

130.42

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	72269-55-7
NORMAN SUSDAT
PubChem	175015
ChemSpider	152590.0

Resources

Reference

CAS NUMBER

72269-55-7

NORMAN SUSDAT

PubChem

175015

ChemSpider

152590.0

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

ACETIC ACID, PHENOXY-, 2-[(2-CYANOETHYL)[4-[(4-NITROPHENYL)AZO]PHENYL]AMINO]ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References