EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2PJ45A2ULA
EPA CompTox	DTXSID40171268

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2PJ45A2ULA

EPA CompTox

DTXSID40171268


InChI Key	IJUPTKULISHEID-UHFFFAOYSA-N
Smiles	CCc1ccc(cc1)C(=O)c1ccccc1
InChI	InChI=1S/C15H14O/c1-2-12-8-10-14(11-9-12)15(16)13-6-4-3-5-7-13/h3-11H,2H2,1H3

InChI Key

IJUPTKULISHEID-UHFFFAOYSA-N

Smiles

CCc1ccc(cc1)C(=O)c1ccccc1

InChI

InChI=1S/C15H14O/c1-2-12-8-10-14(11-9-12)15(16)13-6-4-3-5-7-13/h3-11H,2H2,1H3

Property Name	Value
Molecular Formula	C15H14O1
Molecular Weight	210.1
AlogP	3.48
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	17.07
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C15H14O1

Molecular Weight

210.1

AlogP

3.48

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

17.07

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	18220-90-1
NORMAN SUSDAT
FDA SRS	2PJ45A2ULA
PubChem	28968
ChemSpider	26946.0

Resources

Reference

CAS NUMBER

18220-90-1

NORMAN SUSDAT

FDA SRS

2PJ45A2ULA

PubChem

28968

ChemSpider

26946.0

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

4-ETHYLBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References