EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8T8TH18KIU
EPA CompTox	DTXSID70240936

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8T8TH18KIU

EPA CompTox

DTXSID70240936


InChI Key	GORZOAWJKSYZIM-ZQHSETAFSA-N
Smiles	CN(CC(=O)OCc1ccccc1)c1ccc(cc1)N=Nc1nc(C#N)c(C#N)n1CC#N
InChI	InChI=1S/C23H18N8O2/c1-30(15-22(32)33-16-17-5-3-2-4-6-17)19-9-7-18(8-10-19)28-29-23-27-20(13-25)21(14-26)31(23)12-11-24/h2-10H,12,15-16H2,1H3/b29-28+

InChI Key

GORZOAWJKSYZIM-ZQHSETAFSA-N

Smiles

CN(CC(=O)OCc1ccccc1)c1ccc(cc1)N=Nc1nc(C#N)c(C#N)n1CC#N

InChI

InChI=1S/C23H18N8O2/c1-30(15-22(32)33-16-17-5-3-2-4-6-17)19-9-7-18(8-10-19)28-29-23-27-20(13-25)21(14-26)31(23)12-11-24/h2-10H,12,15-16H2,1H3/b29-28+

Property Name	Value
Molecular Formula	C23H18N8O2
Molecular Weight	438.16
AlogP	3.75
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	8.0
Polar Surface Area	143.45
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C23H18N8O2

Molecular Weight

438.16

AlogP

3.75

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

8.0

Polar Surface Area

143.45

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	94199-50-5
NORMAN SUSDAT
FDA SRS	8T8TH18KIU
ChemSpider	21167048.0

Resources

Reference

CAS NUMBER

94199-50-5

NORMAN SUSDAT

FDA SRS

8T8TH18KIU

ChemSpider

21167048.0

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

BENZYL N-(4-((4,5-DICYANO-1-(CYANOMETHYL)-1H-IMIDAZOL-2-YL)AZO)PHENYL)-N-METHYLGLYCINATE

Structure

Physicochemical Descriptors

Cross References