EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5MJ74FC4Q6
EPA CompTox	DTXSID70168560

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5MJ74FC4Q6

EPA CompTox

DTXSID70168560


InChI Key	RSNQVABHABAKEZ-UHFFFAOYSA-N
Smiles	c1ccc(cc1)c1c(nc2ccccc2n1)c1ccccc1
InChI	InChI=1S/C20H14N2/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19/h1-14H

InChI Key

RSNQVABHABAKEZ-UHFFFAOYSA-N

Smiles

c1ccc(cc1)c1c(nc2ccccc2n1)c1ccccc1

InChI

InChI=1S/C20H14N2/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19/h1-14H

Property Name	Value
Molecular Formula	C20H14N2
Molecular Weight	282.12
AlogP	4.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	25.78
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H14N2

Molecular Weight

282.12

AlogP

4.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

25.78

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	1684-14-6
NORMAN SUSDAT
FDA SRS	5MJ74FC4Q6
PubChem	74311
ChemSpider	66909.0

Resources

Reference

CAS NUMBER

1684-14-6

NORMAN SUSDAT

FDA SRS

5MJ74FC4Q6

PubChem

74311

ChemSpider

66909.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,3-DIPHENYLQUINOXALINE

Structure

Physicochemical Descriptors

Cross References