EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10199070

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10199070


InChI Key	CSKNWIPXDBBWRW-UHFFFAOYSA-N
Smiles	C1CC2(CCN1CC2)c1ccccc1
InChI	InChI=1S/C13H17N/c1-2-4-12(5-3-1)13-6-9-14(10-7-13)11-8-13/h1-5H,6-11H2

InChI Key

CSKNWIPXDBBWRW-UHFFFAOYSA-N

Smiles

C1CC2(CCN1CC2)c1ccccc1

InChI

InChI=1S/C13H17N/c1-2-4-12(5-3-1)13-6-9-14(10-7-13)11-8-13/h1-5H,6-11H2

Property Name	Value
Molecular Formula	C13H17N1
Molecular Weight	187.14
AlogP	2.42
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	3.24
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C13H17N1

Molecular Weight

187.14

AlogP

2.42

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

3.24

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	51069-11-5
NORMAN SUSDAT
PubChem	142810
ChemSpider	125991.0

Resources

Reference

CAS NUMBER

51069-11-5

NORMAN SUSDAT

PubChem

142810

ChemSpider

125991.0

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-AZABICYCLO(2.2.2)OCTANE, 4-PHENYL-

Structure

Physicochemical Descriptors

Cross References