EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4520GQN1TY
EPA CompTox	DTXSID9059464

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4520GQN1TY

EPA CompTox

DTXSID9059464


InChI Key	ABBNXJIPPYAOSC-UHFFFAOYSA-N
Smiles	CC(=O)Nc1c(O)ccc2c1cccc2
InChI	InChI=1S/C12H11NO2/c1-8(14)13-12-10-5-3-2-4-9(10)6-7-11(12)15/h2-7,15H,1H3,(H,13,14)

InChI Key

ABBNXJIPPYAOSC-UHFFFAOYSA-N

Smiles

CC(=O)Nc1c(O)ccc2c1cccc2

InChI

InChI=1S/C12H11NO2/c1-8(14)13-12-10-5-3-2-4-9(10)6-7-11(12)15/h2-7,15H,1H3,(H,13,14)

Property Name	Value
Molecular Formula	C12H11N1O2
Molecular Weight	201.08
AlogP	3.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	52.82
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H11N1O2

Molecular Weight

201.08

AlogP

3.15

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

52.82

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	117-93-1
NORMAN SUSDAT
FDA SRS	4520GQN1TY
PubChem	67035
ChemSpider	60386.0

Resources

Reference

CAS NUMBER

117-93-1

NORMAN SUSDAT

FDA SRS

4520GQN1TY

PubChem

67035

ChemSpider

60386.0

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, 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

ACETAMIDE, N-(2-HYDROXY-1-NAPHTHALENYL)-

Structure

Physicochemical Descriptors

Cross References