EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70382926

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70382926


InChI Key	MJVNCRQDDQJIAF-UHFFFAOYSA-N
Smiles	CC1=NC2=C(O1)C3=C(N(C2=O)C)N(C(=O)N(C3=O)C)C
InChI	InChI=1S/C12H12N4O4/c1-5-13-7-8(20-5)6-9(14(2)11(7)18)15(3)12(19)16(4)10(6)17/h1-4H3

InChI Key

MJVNCRQDDQJIAF-UHFFFAOYSA-N

Smiles

CC1=NC2=C(O1)C3=C(N(C2=O)C)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C12H12N4O4/c1-5-13-7-8(20-5)6-9(14(2)11(7)18)15(3)12(19)16(4)10(6)17/h1-4H3

Property Name	Value
Molecular Formula	C12H12N4O4
Molecular Weight	276.09
AlogP	-0.61
Hydrogen Bond Acceptor	8.0
Polar Surface Area	92.03
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H12N4O4

Molecular Weight

276.09

AlogP

-0.61

Hydrogen Bond Acceptor

8.0

Polar Surface Area

92.03

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	256521-66-1
NORMAN SUSDAT
PubChem	2785559
ChemSpider	2065421.0

Resources

Reference

CAS NUMBER

256521-66-1

NORMAN SUSDAT

PubChem

2785559

ChemSpider

2065421.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

ZINC00136002

Structure

Physicochemical Descriptors

Cross References