EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90942465

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90942465


InChI Key	JJPMUZRSJKMFRK-OQMKEHIESA-N
Smiles	C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4
InChI	InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12+,13-,16-/m1/s1

InChI Key

JJPMUZRSJKMFRK-OQMKEHIESA-N

Smiles

C[C@@H]1C[C@H]2CC3=C(C=CC=N3)[C@@]4(C1)[C@@H]2CCCN4

InChI

InChI=1S/C16H22N2/c1-11-8-12-9-15-14(5-2-6-17-15)16(10-11)13(12)4-3-7-18-16/h2,5-6,11-13,18H,3-4,7-10H2,1H3/t11-,12+,13-,16-/m1/s1

Property Name	Value
Molecular Formula	C16H22N2
Molecular Weight	242.18
AlogP	2.88
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	24.92
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H22N2

Molecular Weight

242.18

AlogP

2.88

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

24.92

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	20316-18-1
NORMAN SUSDAT
PubChem	5462443
ChemSpider	16735882.0

Resources

Reference

CAS NUMBER

20316-18-1

NORMAN SUSDAT

PubChem

5462443

ChemSpider

16735882.0

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...

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Last update: Monday, 3 November 2025

12-METHYL-2,3,4,4A,5,6-HEXAHYDRO-1H-5,10B-PROPANO-1,7-PHENANTHROLINE (LYCODINE)

Structure

Physicochemical Descriptors

Cross References