EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240571

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240571


InChI Key	FQGKQTRMFPRMQB-OCEACIFDSA-N
Smiles	CCN(CCC(=O)OCCOC1=CC=CC=C1)C1=CC(C)=C(C=C1)N=NC1=C(C=C(S1)[N+]([O-])=O)[N+]([O-])=O
InChI	InChI=1S/C24H25N5O7S/c1-3-27(12-11-23(30)36-14-13-35-19-7-5-4-6-8-19)18-9-10-20(17(2)15-18)25-26-24-21(28(31)32)16-22(37-24)29(33)34/h4-10,15-16H,3,11-14H2,1-2H3/b26-25+

InChI Key

FQGKQTRMFPRMQB-OCEACIFDSA-N

Smiles

CCN(CCC(=O)OCCOC1=CC=CC=C1)C1=CC(C)=C(C=C1)N=NC1=C(C=C(S1)[N+]([O-])=O)[N+]([O-])=O

InChI

InChI=1S/C24H25N5O7S/c1-3-27(12-11-23(30)36-14-13-35-19-7-5-4-6-8-19)18-9-10-20(17(2)15-18)25-26-24-21(28(31)32)16-22(37-24)29(33)34/h4-10,15-16H,3,11-14H2,1-2H3/b26-25+

Property Name	Value
Molecular Formula	C24H25N5O7S1
Molecular Weight	527.15
AlogP	6.13
Hydrogen Bond Acceptor	11.0
Number of Rotational Bond	13.0
Polar Surface Area	149.77
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C24H25N5O7S1

Molecular Weight

527.15

AlogP

6.13

Hydrogen Bond Acceptor

11.0

Number of Rotational Bond

13.0

Polar Surface Area

149.77

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	94108-23-3
NORMAN SUSDAT
ChemSpider	21166751.0

Resources

Reference

CAS NUMBER

94108-23-3

NORMAN SUSDAT

ChemSpider

21166751.0

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

2-PHENOXYETHYL N-(4-((3,5-DINITRO-2-THIENYL)AZO)-3-METHYLPHENYL)-N-ETHYL-BETA-ALANINATE

Structure

Physicochemical Descriptors

Cross References