EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	A1SH4Z06WP
EPA CompTox	DTXSID80332013

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

A1SH4Z06WP

EPA CompTox

DTXSID80332013


InChI Key	YQMWQSMYVPLYDI-SYQHCUMBSA-N
Smiles	O=C1[C@@H]2C[C@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12
InChI	InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12-,13-,14+/m1/s1

InChI Key

YQMWQSMYVPLYDI-SYQHCUMBSA-N

Smiles

O=C1[C@@H]2C[C@H](CN3CCCC[C@@H]23)[C@H]2CCCCN12

InChI

InChI=1S/C15H24N2O/c18-15-12-9-11(13-5-2-4-8-17(13)15)10-16-7-3-1-6-14(12)16/h11-14H,1-10H2/t11-,12-,13-,14+/m1/s1

Property Name	Value
Molecular Formula	C15H24N2O
Molecular Weight	248.19
AlogP	1.87
Hydrogen Bond Acceptor	2.0
Polar Surface Area	23.55
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H24N2O

Molecular Weight

248.19

AlogP

1.87

Hydrogen Bond Acceptor

2.0

Polar Surface Area

23.55

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	577-37-7
NORMAN SUSDAT
FDA SRS	A1SH4Z06WP
PubChem	442940
ChemSpider	391243.0

Resources

Reference

CAS NUMBER

577-37-7

NORMAN SUSDAT

FDA SRS

A1SH4Z06WP

PubChem

442940

ChemSpider

391243.0

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, and Henri Xhaard. EcoDrugPLUS: An advanced database for drug target conservation analysis and environmental risk assessment. Nucleic Acids Research. In press.

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

APHYLLINE

Structure

Physicochemical Descriptors

Cross References