EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70188001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70188001


InChI Key	WFEKFUDZCWEZQO-UHFFFAOYSA-N
Smiles	C1Cc2cc3c(CCC3)nc2C1
InChI	InChI=1S/C11H13N/c1-3-8-7-9-4-2-6-11(9)12-10(8)5-1/h7H,1-6H2

InChI Key

WFEKFUDZCWEZQO-UHFFFAOYSA-N

Smiles

C1Cc2cc3c(CCC3)nc2C1

InChI

InChI=1S/C11H13N/c1-3-8-7-9-4-2-6-11(9)12-10(8)5-1/h7H,1-6H2

Property Name	Value
Molecular Formula	C11H13N1
Molecular Weight	159.1
AlogP	2.06
Hydrogen Bond Acceptor	1.0
Polar Surface Area	12.89
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H13N1

Molecular Weight

159.1

AlogP

2.06

Hydrogen Bond Acceptor

1.0

Polar Surface Area

12.89

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	34421-99-3
NORMAN SUSDAT
PubChem	118680
ChemSpider	106057.0

Resources

Reference

CAS NUMBER

34421-99-3

NORMAN SUSDAT

PubChem

118680

ChemSpider

106057.0

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

1,2,3,5,6,7-HEXAHYDRODICYCLOPENTA(B,E)PYRIDINE

Structure

Physicochemical Descriptors

Cross References