EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	043XMP654U
EPA CompTox	DTXSID6044642

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

043XMP654U

EPA CompTox

DTXSID6044642


InChI Key	GRMDKKJYMUDEJO-WCWDXBQESA-N
Smiles	CC(=O)OCCN(CCOC(=O)C)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N
InChI	InChI=1S/C21H21N5O6/c1-15(27)31-11-9-25(10-12-32-16(2)28)19-5-3-18(4-6-19)23-24-21-8-7-20(26(29)30)13-17(21)14-22/h3-8,13H,9-12H2,1-2H3/b24-23+

InChI Key

GRMDKKJYMUDEJO-WCWDXBQESA-N

Smiles

CC(=O)OCCN(CCOC(=O)C)c1ccc(cc1)N=Nc1c(cc(cc1)[N+](=O)[O-])C#N

InChI

InChI=1S/C21H21N5O6/c1-15(27)31-11-9-25(10-12-32-16(2)28)19-5-3-18(4-6-19)23-24-21-8-7-20(26(29)30)13-17(21)14-22/h3-8,13H,9-12H2,1-2H3/b24-23+

Property Name	Value
Molecular Formula	C21H21N5O6
Molecular Weight	439.15
AlogP	3.81
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	10.0
Polar Surface Area	147.49
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H21N5O6

Molecular Weight

439.15

AlogP

3.81

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

10.0

Polar Surface Area

147.49

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	30124-94-8
NORMAN SUSDAT
FDA SRS	043XMP654U
ChemSpider	108535.0

Resources

Reference

CAS NUMBER

30124-94-8

NORMAN SUSDAT

FDA SRS

043XMP654U

ChemSpider

108535.0

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

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Structure

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