EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VSX23C9AVF
EPA CompTox	DTXSID2064654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VSX23C9AVF

EPA CompTox

DTXSID2064654


InChI Key	RQKUHYQNHJJIFO-UHFFFAOYSA-N
Smiles	N(/N=C/c1ncccc1)c1ccc2ccccc2n1
InChI	InChI=1S/C15H12N4/c1-2-7-14-12(5-1)8-9-15(18-14)19-17-11-13-6-3-4-10-16-13/h1-11H,(H,18,19)/b17-11+

InChI Key

RQKUHYQNHJJIFO-UHFFFAOYSA-N

Smiles

N(/N=C/c1ncccc1)c1ccc2ccccc2n1

InChI

InChI=1S/C15H12N4/c1-2-7-14-12(5-1)8-9-15(18-14)19-17-11-13-6-3-4-10-16-13/h1-11H,(H,18,19)/b17-11+

Property Name	Value
Molecular Formula	C15H12N4
Molecular Weight	248.11
AlogP	3.08
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.17
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H12N4

Molecular Weight

248.11

AlogP

3.08

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.17

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	190437-40-2
NORMAN SUSDAT
FDA SRS	VSX23C9AVF
PubChem	101486
ChemSpider	91702.0

Resources

Reference

CAS NUMBER

190437-40-2

NORMAN SUSDAT

FDA SRS

VSX23C9AVF

PubChem

101486

ChemSpider

91702.0

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

2-PYRIDINECARBOXALDEHYDE, 2-QUINOLINYLHYDRAZONE

Structure

Physicochemical Descriptors

Cross References