EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X8FJQ71GO5
EPA CompTox	DTXSID7064603

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X8FJQ71GO5

EPA CompTox

DTXSID7064603


InChI Key	JMLIBSAYWRQXIV-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c1nc2c(cccc2)nc1c1ccc(OC)cc1
InChI	InChI=1S/C22H18N2O2/c1-25-17-11-7-15(8-12-17)21-22(16-9-13-18(26-2)14-10-16)24-20-6-4-3-5-19(20)23-21/h3-14H,1-2H3

InChI Key

JMLIBSAYWRQXIV-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c1nc2c(cccc2)nc1c1ccc(OC)cc1

InChI

InChI=1S/C22H18N2O2/c1-25-17-11-7-15(8-12-17)21-22(16-9-13-18(26-2)14-10-16)24-20-6-4-3-5-19(20)23-21/h3-14H,1-2H3

Property Name	Value
Molecular Formula	C22H18N2O2
Molecular Weight	342.14
AlogP	4.98
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	44.24
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H18N2O2

Molecular Weight

342.14

AlogP

4.98

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

44.24

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	7248-16-0
NORMAN SUSDAT
FDA SRS	X8FJQ71GO5
PubChem	81660
ChemSpider	73685.0

Resources

Reference

CAS NUMBER

7248-16-0

NORMAN SUSDAT

FDA SRS

X8FJQ71GO5

PubChem

81660

ChemSpider

73685.0

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

QUINOXALINE, 2,3-BIS(4-METHOXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References