EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	97C4UE479O
EPA CompTox	DTXSID50204016

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

97C4UE479O

EPA CompTox

DTXSID50204016


InChI Key	HOYXPMHLHJOGHD-FNAHDJPLSA-N
Smiles	CN1CC[C@@]2([C@H]1NC1=CC=CC=C21)[C@@]12CCN(C)[C@@H]1NC1=CC=CC=C21
InChI	InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1

InChI Key

HOYXPMHLHJOGHD-FNAHDJPLSA-N

Smiles

CN1CC[C@@]2([C@H]1NC1=CC=CC=C21)[C@@]12CCN(C)[C@@H]1NC1=CC=CC=C21

InChI

InChI=1S/C22H26N4/c1-25-13-11-21(15-7-3-5-9-17(15)23-19(21)25)22-12-14-26(2)20(22)24-18-10-6-4-8-16(18)22/h3-10,19-20,23-24H,11-14H2,1-2H3/t19-,20-,21+,22+/m0/s1

Property Name	Value
Molecular Formula	C22H26N4
Molecular Weight	346.22
AlogP	3.04
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	30.54
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H26N4

Molecular Weight

346.22

AlogP

3.04

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

30.54

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	5545-89-1
NORMAN SUSDAT
FDA SRS	97C4UE479O
PubChem	3083909
ChemSpider	2341049.0

Resources

Reference

CAS NUMBER

5545-89-1

NORMAN SUSDAT

FDA SRS

97C4UE479O

PubChem

3083909

ChemSpider

2341049.0

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

CHIMONANTHINE

Structure

Physicochemical Descriptors

Cross References