EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3U2V80KPAL
EPA CompTox	DTXSID50864033

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3U2V80KPAL

EPA CompTox

DTXSID50864033


InChI Key	AJDSHXKJJDQZCJ-UHFFFAOYSA-N
Smiles	CN(C)CCC(C1CCCCC1)c2ccccc2
InChI	InChI=1S/C17H27N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3

InChI Key

AJDSHXKJJDQZCJ-UHFFFAOYSA-N

Smiles

CN(C)CCC(C1CCCCC1)c2ccccc2

InChI

InChI=1S/C17H27N/c1-18(2)14-13-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,16-17H,4,7-8,11-14H2,1-2H3

Property Name	Value
Molecular Formula	C17H27N1
Molecular Weight	245.21
AlogP	4.3
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	3.24
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H27N1

Molecular Weight

245.21

AlogP

4.3

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

3.24

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	7273-99-6
NORMAN SUSDAT
FDA SRS	3U2V80KPAL

Resources

Reference

CAS NUMBER

7273-99-6

NORMAN SUSDAT

FDA SRS

3U2V80KPAL

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

GAMFEXINE

Structure

Physicochemical Descriptors

Cross References