EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P7VK7RH5C7

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P7VK7RH5C7


InChI Key	POEKLEWUCNVWLT-LPHOPBHVSA-N
Smiles	CCOC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)c3c1[nH]c4ccccc34
InChI	InChI=1S/C22H23NO3/c1-2-25-20(24)13-19-22-21(17-10-6-7-11-18(17)23-22)16(14-26-19)12-15-8-4-3-5-9-15/h3-11,16,19,23H,2,12-14H2,1H3/t16-,19-/m0/s1

InChI Key

POEKLEWUCNVWLT-LPHOPBHVSA-N

Smiles

CCOC(=O)C[C@@H]1OC[C@H](Cc2ccccc2)c3c1[nH]c4ccccc34

InChI

InChI=1S/C22H23NO3/c1-2-25-20(24)13-19-22-21(17-10-6-7-11-18(17)23-22)16(14-26-19)12-15-8-4-3-5-9-15/h3-11,16,19,23H,2,12-14H2,1H3/t16-,19-/m0/s1

Property Name	Value
Molecular Formula	C22H23N1O3
Molecular Weight	349.17
AlogP	4.52
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	51.32
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C22H23N1O3

Molecular Weight

349.17

AlogP

4.52

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

51.32

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	114716-16-4
NORMAN SUSDAT
FDA SRS	P7VK7RH5C7

Resources

Reference

CAS NUMBER

114716-16-4

NORMAN SUSDAT

FDA SRS

P7VK7RH5C7

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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