EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GY33N31E9Y
EPA CompTox	DTXSID9023671

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GY33N31E9Y

EPA CompTox

DTXSID9023671


InChI Key	WDEFBBTXULIOBB-WBVHZDCISA-N
Smiles	CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c2ccccc2
InChI	InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1

InChI Key

WDEFBBTXULIOBB-WBVHZDCISA-N

Smiles

CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)c2ccccc2

InChI

InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1

Property Name	Value
Molecular Formula	C17H23N1O2
Molecular Weight	273.17
AlogP	2.77
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	29.54
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H23N1O2

Molecular Weight

273.17

AlogP

2.77

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

29.54

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	32447-90-8
NORMAN SUSDAT
FDA SRS	GY33N31E9Y
PubChem	30131
ChemSpider	27988.0

Resources

Reference

CAS NUMBER

32447-90-8

NORMAN SUSDAT

FDA SRS

GY33N31E9Y

PubChem

30131

ChemSpider

27988.0

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

TILIDINE

Structure

Physicochemical Descriptors

Cross References