EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W2SZ2EQN3L
EPA CompTox	DTXSID4071897

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W2SZ2EQN3L

EPA CompTox

DTXSID4071897


InChI Key	WZQRSZBDOYBYFK-UHFFFAOYSA-N
Smiles	COc1ccccc1NC(=O)Cc1nc(=O)[nH]c(=O)[nH]1
InChI	InChI=1S/C12H12N4O4/c1-20-8-5-3-2-4-7(8)13-10(17)6-9-14-11(18)16-12(19)15-9/h2-5H,6H2,1H3,(H,13,17)(H2,14,15,16,18,19)

InChI Key

WZQRSZBDOYBYFK-UHFFFAOYSA-N

Smiles

COc1ccccc1NC(=O)Cc1nc(=O)[nH]c(=O)[nH]1

InChI

InChI=1S/C12H12N4O4/c1-20-8-5-3-2-4-7(8)13-10(17)6-9-14-11(18)16-12(19)15-9/h2-5H,6H2,1H3,(H,13,17)(H2,14,15,16,18,19)

Property Name	Value
Molecular Formula	C12H12N4O4
Molecular Weight	276.09
AlogP	1.12
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	120.95
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C12H12N4O4

Molecular Weight

276.09

AlogP

1.12

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

120.95

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	68957-43-7
NORMAN SUSDAT
FDA SRS	W2SZ2EQN3L
PubChem	100557
ChemSpider	90855.0

Resources

Reference

CAS NUMBER

68957-43-7

NORMAN SUSDAT

FDA SRS

W2SZ2EQN3L

PubChem

100557

ChemSpider

90855.0

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...

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Last update: Monday, 3 November 2025

1,3,5-TRIAZINE-2-ACETAMIDE, 1,4,5,6-TETRAHYDRO-N-(2-METHOXYPHENYL)-4,6-DIOXO-

Structure

Physicochemical Descriptors

Cross References