EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5743F6U086
EPA CompTox	DTXSID10983178

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5743F6U086

EPA CompTox

DTXSID10983178


InChI Key	NEXBVZAHMLKKIJ-UHFFFAOYSA-N
Smiles	Cc1c(C(=O)NCCC#N)[n+]([O-])c2ccccc2[n+]1[O-]
InChI	InChI=1S/C13H12N4O3/c1-9-12(13(18)15-8-4-7-14)17(20)11-6-3-2-5-10(11)16(9)19/h2-3,5-6H,4,8H2,1H3,(H,15,18)

InChI Key

NEXBVZAHMLKKIJ-UHFFFAOYSA-N

Smiles

Cc1c(C(=O)NCCC#N)[n+]([O-])c2ccccc2[n+]1[O-]

InChI

InChI=1S/C13H12N4O3/c1-9-12(13(18)15-8-4-7-14)17(20)11-6-3-2-5-10(11)16(9)19/h2-3,5-6H,4,8H2,1H3,(H,15,18)

Property Name	Value
Molecular Formula	C13H12N4O3
Molecular Weight	272.09
AlogP	1.43
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	107.34
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C13H12N4O3

Molecular Weight

272.09

AlogP

1.43

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

107.34

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	64557-97-7
NORMAN SUSDAT
FDA SRS	5743F6U086

Resources

Reference

CAS NUMBER

64557-97-7

NORMAN SUSDAT

FDA SRS

5743F6U086

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

CINOQUIDOX

Structure

Physicochemical Descriptors

Cross References