EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90384962

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90384962


InChI Key	CMMDWFJQYJTCHH-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)OC2=CC=CC(=C2)CC(=O)C3=CC=CC(=C3)C#N
InChI	InChI=1S/C21H15NO2/c22-15-17-7-4-8-18(12-17)21(23)14-16-6-5-11-20(13-16)24-19-9-2-1-3-10-19/h1-13H,14H2

InChI Key

CMMDWFJQYJTCHH-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)OC2=CC=CC(=C2)CC(=O)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C21H15NO2/c22-15-17-7-4-8-18(12-17)21(23)14-16-6-5-11-20(13-16)24-19-9-2-1-3-10-19/h1-13H,14H2

Property Name	Value
Molecular Formula	C21H15N1O2
Molecular Weight	313.11
AlogP	4.78
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	50.09
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H15N1O2

Molecular Weight

313.11

AlogP

4.78

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

50.09

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	465514-74-3
NORMAN SUSDAT
PubChem	2824051
ChemSpider	2102242.0

Resources

Reference

CAS NUMBER

465514-74-3

NORMAN SUSDAT

PubChem

2824051

ChemSpider

2102242.0

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-[2-(3-PHENOXYPHENYL)ACETYL]BENZONITRILE

Structure

Physicochemical Descriptors

Cross References