EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M494UE2YEP
EPA CompTox	DTXSID6057796

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M494UE2YEP

EPA CompTox

DTXSID6057796


InChI Key	HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Smiles	Cn1c2ncn(CC(O)=O)c2c(=O)n(C)c1=O
InChI	InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

InChI Key

HCYFGRCYSCXKNQ-UHFFFAOYSA-N

Smiles

Cn1c2ncn(CC(O)=O)c2c(=O)n(C)c1=O

InChI

InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)

Property Name	Value
Molecular Formula	C9H10N4O4
Molecular Weight	238.07
AlogP	-1.48
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	99.12
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H10N4O4

Molecular Weight

238.07

AlogP

-1.48

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

99.12

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	652-37-9
NORMAN SUSDAT
FDA SRS	M494UE2YEP
PubChem	69550
ChemSpider	62754.0

Resources

Reference

CAS NUMBER

652-37-9

NORMAN SUSDAT

FDA SRS

M494UE2YEP

PubChem

69550

ChemSpider

62754.0

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

ACEPHYLLINE

Structure

Physicochemical Descriptors

Cross References