EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GX943WT3TE
EPA CompTox	DTXSID10189092

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GX943WT3TE

EPA CompTox

DTXSID10189092


InChI Key	OVYHWGDANKJLIW-UHFFFAOYSA-M
Smiles	[Cl-].CCN(CC)C1=C[CH+]c2nc3ccc(cc3n(c3ccccc3)c2=C1)N(CC)CC
InChI	InChI=1S/C26H32N4/c1-5-28(6-2)21-14-16-23-25(18-21)30(20-12-10-9-11-13-20)26-19-22(29(7-3)8-4)15-17-24(26)27-23/h9-16,18-19H,5-8,17H2,1-4H3

InChI Key

OVYHWGDANKJLIW-UHFFFAOYSA-M

Smiles

[Cl-].CCN(CC)C1=C[CH+]c2nc3ccc(cc3n(c3ccccc3)c2=C1)N(CC)CC

InChI

InChI=1S/C26H32N4/c1-5-28(6-2)21-14-16-23-25(18-21)30(20-12-10-9-11-13-20)26-19-22(29(7-3)8-4)15-17-24(26)27-23/h9-16,18-19H,5-8,17H2,1-4H3

Property Name	Value
Molecular Formula	C26H32N4
Molecular Weight	400.26
AlogP	6.27
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	22.08
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H32N4

Molecular Weight

400.26

AlogP

6.27

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

22.08

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	3562-38-7
NORMAN SUSDAT
FDA SRS	GX943WT3TE
PubChem	122816
ChemSpider	109481.0

Resources

Reference

CAS NUMBER

3562-38-7

NORMAN SUSDAT

FDA SRS

GX943WT3TE

PubChem

122816

ChemSpider

109481.0

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

HELIOTROPE B

Structure

Physicochemical Descriptors

Cross References