EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N28227W35C
EPA CompTox	DTXSID40230501

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N28227W35C

EPA CompTox

DTXSID40230501


InChI Key	MICNQLKUSOVNNG-UHFFFAOYSA-N
Smiles	Nc1nc(=O)c2ncn(COCC(O)=O)c2[nH]1
InChI	InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)

InChI Key

MICNQLKUSOVNNG-UHFFFAOYSA-N

Smiles

Nc1nc(=O)c2ncn(COCC(O)=O)c2[nH]1

InChI

InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)

Property Name	Value
Molecular Formula	C8H9N5O4
Molecular Weight	239.07
AlogP	-1.0
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	137.11
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C8H9N5O4

Molecular Weight

239.07

AlogP

-1.0

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

137.11

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	80685-22-9
NORMAN SUSDAT
FDA SRS	N28227W35C
PubChem	133521
ChemSpider	117782.0

Resources

Reference

CAS NUMBER

80685-22-9

NORMAN SUSDAT

FDA SRS

N28227W35C

PubChem

133521

ChemSpider

117782.0

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

9-CARBOXYMETHOXYMETHYLGUANINE

Structure

Physicochemical Descriptors

Cross References