EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6SW5YHA5NG
EPA CompTox	DTXSID5044946

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6SW5YHA5NG

EPA CompTox

DTXSID5044946


InChI Key	HIMXGTXNXJYFGB-UHFFFAOYSA-N
Smiles	C1(=O)C(=O)NC(=O)NC1=O
InChI	InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)

InChI Key

HIMXGTXNXJYFGB-UHFFFAOYSA-N

Smiles

C1(=O)C(=O)NC(=O)NC1=O

InChI

InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)

Property Name	Value
Molecular Formula	C4H2N2O4
Molecular Weight	142.0
AlogP	-0.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	99.32
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C4H2N2O4

Molecular Weight

142.0

AlogP

-0.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

99.32

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	50-71-5
NORMAN SUSDAT
FDA SRS	6SW5YHA5NG
PubChem	5781
ChemSpider	5577.0

Resources

Reference

CAS NUMBER

50-71-5

NORMAN SUSDAT

FDA SRS

6SW5YHA5NG

PubChem

5781

ChemSpider

5577.0

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

ALLOXAN

Structure

Physicochemical Descriptors

Cross References