EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4EE3Z6ZLE2
EPA CompTox	DTXSID1064162

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4EE3Z6ZLE2

EPA CompTox

DTXSID1064162


InChI Key	RTZYVAQWQXPIAC-UHFFFAOYSA-N
Smiles	OC1=CC=C(N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)C=C1
InChI	InChI=1/C18H14N4O/c23-18-12-10-17(11-13-18)22-21-16-8-6-15(7-9-16)20-19-14-4-2-1-3-5-14/h1-13,23H

InChI Key

RTZYVAQWQXPIAC-UHFFFAOYSA-N

Smiles

OC1=CC=C(N=NC2=CC=C(N=NC=3C=CC=CC3)C=C2)C=C1

InChI

InChI=1/C18H14N4O/c23-18-12-10-17(11-13-18)22-21-16-8-6-15(7-9-16)20-19-14-4-2-1-3-5-14/h1-13,23H

Property Name	Value
Molecular Formula	C18H14N4O
Molecular Weight	302.12
AlogP	6.22
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	69.67
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H14N4O

Molecular Weight

302.12

AlogP

6.22

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

69.67

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	6250-23-3
NORMAN SUSDAT
FDA SRS	4EE3Z6ZLE2
PubChem	22623

Resources

Reference

CAS NUMBER

6250-23-3

NORMAN SUSDAT

FDA SRS

4EE3Z6ZLE2

PubChem

22623

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

C.I. DISPERSE YELLOW 23

Structure

Physicochemical Descriptors

Cross References