EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	21J54X4Z4Z
EPA CompTox	DTXSID1046766

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

21J54X4Z4Z

EPA CompTox

DTXSID1046766


InChI Key	UVAZQQHAVMNMHE-CZUORRHYSA-N
Smiles	CCC(=O)O[C@@]1(CCN(C)C[C@H]1C)C1=CC=CC=C1
InChI	InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1

InChI Key

UVAZQQHAVMNMHE-CZUORRHYSA-N

Smiles

CCC(=O)O[C@@]1(CCN(C)C[C@H]1C)C1=CC=CC=C1

InChI

InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3/t13-,16-/m1/s1

Property Name	Value
Molecular Formula	C16H23NO2
Molecular Weight	261.17
AlogP	2.81
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	29.54
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H23NO2

Molecular Weight

261.17

AlogP

2.81

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

29.54

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	468-59-7
NORMAN SUSDAT
FDA SRS	21J54X4Z4Z

Resources

Reference

CAS NUMBER

468-59-7

NORMAN SUSDAT

FDA SRS

21J54X4Z4Z

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

BETAPRODINE

Structure

Physicochemical Descriptors

Cross References