EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9WUZ3RD37F
EPA CompTox	DTXSID50237061

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9WUZ3RD37F

EPA CompTox

DTXSID50237061


InChI Key	MGBYXZXPDPRITM-OCOZRVBESA-N
Smiles	CN(CCC(=O)OCCOc1ccccc1)c1cc(C)c(cc1)N=Nc1ncc(s1)[N+](=O)[O-]
InChI	InChI=1S/C22H23N5O5S/c1-16-14-17(8-9-19(16)24-25-22-23-15-20(33-22)27(29)30)26(2)11-10-21(28)32-13-12-31-18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3/b25-24+

InChI Key

MGBYXZXPDPRITM-OCOZRVBESA-N

Smiles

CN(CCC(=O)OCCOc1ccccc1)c1cc(C)c(cc1)N=Nc1ncc(s1)[N+](=O)[O-]

InChI

InChI=1S/C22H23N5O5S/c1-16-14-17(8-9-19(16)24-25-22-23-15-20(33-22)27(29)30)26(2)11-10-21(28)32-13-12-31-18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3/b25-24+

Property Name	Value
Molecular Formula	C22H23N5O5S1
Molecular Weight	469.14
AlogP	5.22
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	11.0
Polar Surface Area	119.52
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C22H23N5O5S1

Molecular Weight

469.14

AlogP

5.22

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

11.0

Polar Surface Area

119.52

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	88470-43-3
NORMAN SUSDAT
FDA SRS	9WUZ3RD37F
ChemSpider	21165316.0

Resources

Reference

CAS NUMBER

88470-43-3

NORMAN SUSDAT

FDA SRS

9WUZ3RD37F

ChemSpider

21165316.0

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-METHYL-N-(3-METHYL-4-((5-NITRO-2-THIAZOLYL)AZO)PHENYL)-BETA-ALANINATE

Structure

Physicochemical Descriptors

Cross References