EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	LB9CWH9GJ2
EPA CompTox	DTXSID201046055

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

LB9CWH9GJ2

EPA CompTox

DTXSID201046055


InChI Key	VKTOXAGUZWAECL-RBUKOAKNSA-N
Smiles	CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C=C2
InChI	InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1

InChI Key

VKTOXAGUZWAECL-RBUKOAKNSA-N

Smiles

CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4C=C2

InChI

InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m0/s1

Property Name	Value
Molecular Formula	C19H22N2
Molecular Weight	278.18
AlogP	4.22
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	8.17
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C19H22N2

Molecular Weight

278.18

AlogP

4.22

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

8.17

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	517-30-6
NORMAN SUSDAT
FDA SRS	LB9CWH9GJ2
PubChem	6857502
ChemSpider	5256838.0

Resources

Reference

CAS NUMBER

517-30-6

NORMAN SUSDAT

FDA SRS

LB9CWH9GJ2

PubChem

6857502

ChemSpider

5256838.0

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

EBURNAMENINE

Structure

Physicochemical Descriptors

Cross References