EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UZC80HAU42
EPA CompTox	DTXSID3023681

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UZC80HAU42

EPA CompTox

DTXSID3023681


InChI Key	RUJBDQSFYCKFAA-UHFFFAOYSA-N
Smiles	CCC1c2cc(OC)c(OC)cc2C(=NN=C1C)c1ccc(OC)c(OC)c1
InChI	InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3

InChI Key

RUJBDQSFYCKFAA-UHFFFAOYSA-N

Smiles

CCC1c2cc(OC)c(OC)cc2C(=NN=C1C)c1ccc(OC)c(OC)c1

InChI

InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3

Property Name	Value
Molecular Formula	C22H26N2O4
Molecular Weight	382.19
AlogP	4.44
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	61.64
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C22H26N2O4

Molecular Weight

382.19

AlogP

4.44

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

61.64

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	22345-47-7
NORMAN SUSDAT
FDA SRS	UZC80HAU42
PubChem	5502
ChemSpider	5301.0

Resources

Reference

CAS NUMBER

22345-47-7

NORMAN SUSDAT

FDA SRS

UZC80HAU42

PubChem

5502

ChemSpider

5301.0

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

TOFISOPAM

Structure

Physicochemical Descriptors

Cross References