EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	EXV26Y5R3B
EPA CompTox	DTXSID10234450

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

EXV26Y5R3B

EPA CompTox

DTXSID10234450


InChI Key	BHNLTTSWHMADPU-UHFFFAOYSA-N
Smiles	C1CCCCc2c(CCC1)cccn2
InChI	InChI=1S/C13H19N/c1-2-4-6-10-13-12(8-5-3-1)9-7-11-14-13/h7,9,11H,1-6,8,10H2

InChI Key

BHNLTTSWHMADPU-UHFFFAOYSA-N

Smiles

C1CCCCc2c(CCC1)cccn2

InChI

InChI=1S/C13H19N/c1-2-4-6-10-13-12(8-5-3-1)9-7-11-14-13/h7,9,11H,1-6,8,10H2

Property Name	Value
Molecular Formula	C13H19N1
Molecular Weight	189.15
AlogP	3.52
Hydrogen Bond Acceptor	1.0
Polar Surface Area	12.89
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H19N1

Molecular Weight

189.15

AlogP

3.52

Hydrogen Bond Acceptor

1.0

Polar Surface Area

12.89

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	85237-72-5
NORMAN SUSDAT
FDA SRS	EXV26Y5R3B
PubChem	44152076
ChemSpider	21164813.0

Resources

Reference

CAS NUMBER

85237-72-5

NORMAN SUSDAT

FDA SRS

EXV26Y5R3B

PubChem

44152076

ChemSpider

21164813.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

5,6,7,8,9,10,11,12-OCTAHYDROCYCLODECA(B)PYRIDINE

Structure

Physicochemical Descriptors

Cross References