EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QCV5GF2PAY
EPA CompTox	DTXSID10235341

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QCV5GF2PAY

EPA CompTox

DTXSID10235341


InChI Key	LKVXQCKDIYHFGZ-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)Nc1c2ccccc2ccc1
InChI	InChI=1S/C14H13NO2/c1-10(16)9-14(17)15-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9H2,1H3,(H,15,17)

InChI Key

LKVXQCKDIYHFGZ-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)Nc1c2ccccc2ccc1

InChI

InChI=1S/C14H13NO2/c1-10(16)9-14(17)15-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9H2,1H3,(H,15,17)

Property Name	Value
Molecular Formula	C14H13N1O2
Molecular Weight	227.09
AlogP	3.41
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	49.66
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H13N1O2

Molecular Weight

227.09

AlogP

3.41

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

49.66

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	86-83-9
NORMAN SUSDAT
FDA SRS	QCV5GF2PAY
PubChem	66588
ChemSpider	59957.0

Resources

Reference

CAS NUMBER

86-83-9

NORMAN SUSDAT

FDA SRS

QCV5GF2PAY

PubChem

66588

ChemSpider

59957.0

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

N-1-NAPHTHYL-3-OXOBUTYRAMIDE

Structure

Physicochemical Descriptors

Cross References