EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F2F5R8VPP9
EPA CompTox	DTXSID00242024

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F2F5R8VPP9

EPA CompTox

DTXSID00242024


InChI Key	XRZDIHADHZSFBB-UHFFFAOYSA-N
Smiles	O=C(CC(=O)c1ccccc1)Nc1ccccc1
InChI	InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)

InChI Key

XRZDIHADHZSFBB-UHFFFAOYSA-N

Smiles

O=C(CC(=O)c1ccccc1)Nc1ccccc1

InChI

InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-15(18)16-13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)

Property Name	Value
Molecular Formula	C15H13N1O2
Molecular Weight	239.09
AlogP	3.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.66
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C15H13N1O2

Molecular Weight

239.09

AlogP

3.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.66

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	959-66-0
NORMAN SUSDAT
FDA SRS	F2F5R8VPP9
PubChem	70398
ChemSpider	63577.0

Resources

Reference

CAS NUMBER

959-66-0

NORMAN SUSDAT

FDA SRS

F2F5R8VPP9

PubChem

70398

ChemSpider

63577.0

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

3-OXO-3-PHENYLPROPIONANILIDE

Structure

Physicochemical Descriptors

Cross References