EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DK61ZER6T7
EPA CompTox	DTXSID90883127

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DK61ZER6T7

EPA CompTox

DTXSID90883127


InChI Key	DRCJGCOYHLTVNR-UHFFFAOYSA-N
Smiles	O=C1NC(=O)C2C3C=CC(C4C3C5C4C(=O)NC5=O)C12
InChI	InChI=1S/C14H12N2O4/c17-11-7-3-1-2-4(8(7)12(18)15-11)6-5(3)9-10(6)14(20)16-13(9)19/h1-10H,(H,15,17,18)(H,16,19,20)

InChI Key

DRCJGCOYHLTVNR-UHFFFAOYSA-N

Smiles

O=C1NC(=O)C2C3C=CC(C4C3C5C4C(=O)NC5=O)C12

InChI

InChI=1S/C14H12N2O4/c17-11-7-3-1-2-4(8(7)12(18)15-11)6-5(3)9-10(6)14(20)16-13(9)19/h1-10H,(H,15,17,18)(H,16,19,20)

Property Name	Value
Molecular Formula	C14H12N2O4
Molecular Weight	272.08
AlogP	0.51
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Polar Surface Area	99.32
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H12N2O4

Molecular Weight

272.08

AlogP

0.51

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Polar Surface Area

99.32

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	10403-51-7
NORMAN SUSDAT
FDA SRS	DK61ZER6T7

Resources

Reference

CAS NUMBER

10403-51-7

NORMAN SUSDAT

FDA SRS

DK61ZER6T7

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

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Structure

Physicochemical Descriptors

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