EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	14144823D4
EPA CompTox	DTXSID00863051

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

14144823D4

EPA CompTox

DTXSID00863051


InChI Key	WZAIVXXKOAWTGQ-UHFFFAOYSA-N
Smiles	O=C1CCC2(CCC(=O)c3ccccc23)C(=O)N1
InChI	InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)

InChI Key

WZAIVXXKOAWTGQ-UHFFFAOYSA-N

Smiles

O=C1CCC2(CCC(=O)c3ccccc23)C(=O)N1

InChI

InChI=1S/C14H13NO3/c16-11-5-7-14(8-6-12(17)15-13(14)18)10-4-2-1-3-9(10)11/h1-4H,5-8H2,(H,15,17,18)

Property Name	Value
Molecular Formula	C14H13N1O3
Molecular Weight	243.09
AlogP	2.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	66.73
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H13N1O3

Molecular Weight

243.09

AlogP

2.18

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

66.73

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2897-83-8
NORMAN SUSDAT
FDA SRS	14144823D4

Resources

Reference

CAS NUMBER

2897-83-8

NORMAN SUSDAT

FDA SRS

14144823D4

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

ALONIMID

Structure

Physicochemical Descriptors

Cross References