EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90219386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90219386


InChI Key	OEOPGVPCZRQSMQ-UHFFFAOYSA-N
Smiles	CC1(C)CCC2(C)CCC(C)(C)N=C2N1
InChI	InChI=1S/C13H24N2/c1-11(2)6-8-13(5)9-7-12(3,4)15-10(13)14-11/h6-9H2,1-5H3,(H,14,15)

InChI Key

OEOPGVPCZRQSMQ-UHFFFAOYSA-N

Smiles

CC1(C)CCC2(C)CCC(C)(C)N=C2N1

InChI

InChI=1S/C13H24N2/c1-11(2)6-8-13(5)9-7-12(3,4)15-10(13)14-11/h6-9H2,1-5H3,(H,14,15)

Property Name	Value
Molecular Formula	C13H24N2
Molecular Weight	208.19
AlogP	3.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	24.39
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H24N2

Molecular Weight

208.19

AlogP

3.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

24.39

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	69340-58-5
NORMAN SUSDAT
ChemSpider	455641.0

Resources

Reference

CAS NUMBER

69340-58-5

NORMAN SUSDAT

ChemSpider

455641.0

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

1,2,3,4,4A,5,6,7-OCTAHYDRO-2,2,4A,7,7-PENTAMETHYL-1,8-NAPHTHYRIDINE

Structure

Physicochemical Descriptors

Cross References