EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8P2F16YH55
EPA CompTox	DTXSID60863572

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8P2F16YH55

EPA CompTox

DTXSID60863572


InChI Key	GAVBHVRHVQMWEI-UHFFFAOYSA-N
Smiles	CN(C)C1CC(c2ccccc12)c1ccccc1
InChI	InChI=1S/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3

InChI Key

GAVBHVRHVQMWEI-UHFFFAOYSA-N

Smiles

CN(C)C1CC(c2ccccc12)c1ccccc1

InChI

InChI=1S/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3

Property Name	Value
Molecular Formula	C17H19N1
Molecular Weight	237.15
AlogP	3.82
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	3.24
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C17H19N1

Molecular Weight

237.15

AlogP

3.82

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

3.24

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	5581-40-8
NORMAN SUSDAT
FDA SRS	8P2F16YH55
PubChem	21760
ChemSpider	20452.0

Resources

Reference

CAS NUMBER

5581-40-8

NORMAN SUSDAT

FDA SRS

8P2F16YH55

PubChem

21760

ChemSpider

20452.0

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

DIMEFADANE

Structure

Physicochemical Descriptors

Cross References