EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	382TLA8X28

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

382TLA8X28


InChI Key	MDEHCYRQFACAGY-UHFFFAOYSA-N
Smiles	COc1cccc(c1)C(=O)OCCCN2CCCCC2
InChI	InChI=1S/C16H23NO3/c1-19-15-8-5-7-14(13-15)16(18)20-12-6-11-17-9-3-2-4-10-17/h5,7-8,13H,2-4,6,9-12H2,1H3

InChI Key

MDEHCYRQFACAGY-UHFFFAOYSA-N

Smiles

COc1cccc(c1)C(=O)OCCCN2CCCCC2

InChI

InChI=1S/C16H23NO3/c1-19-15-8-5-7-14(13-15)16(18)20-12-6-11-17-9-3-2-4-10-17/h5,7-8,13H,2-4,6,9-12H2,1H3

Property Name	Value
Molecular Formula	C16H23N1O3
Molecular Weight	277.17
AlogP	2.73
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	38.77
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H23N1O3

Molecular Weight

277.17

AlogP

2.73

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

38.77

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	55837-22-4
NORMAN SUSDAT
FDA SRS	382TLA8X28

Resources

Reference

CAS NUMBER

55837-22-4

NORMAN SUSDAT

FDA SRS

382TLA8X28

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

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Structure

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