EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30199890

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30199890


InChI Key	MTZCOHPDBKHNON-UHFFFAOYSA-N
Smiles	CCC1=C(C(=C(CC)C1=O)c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H20O/c1-3-17-19(15-11-7-5-8-12-15)20(18(4-2)21(17)22)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3

InChI Key

MTZCOHPDBKHNON-UHFFFAOYSA-N

Smiles

CCC1=C(C(=C(CC)C1=O)c1ccccc1)c1ccccc1

InChI

InChI=1S/C21H20O/c1-3-17-19(15-11-7-5-8-12-15)20(18(4-2)21(17)22)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C21H20O1
Molecular Weight	288.15
AlogP	5.3
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	17.07
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C21H20O1

Molecular Weight

288.15

AlogP

5.3

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

17.07

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	51932-77-5
NORMAN SUSDAT
PubChem	104017
ChemSpider	93906.0

Resources

Reference

CAS NUMBER

51932-77-5

NORMAN SUSDAT

PubChem

104017

ChemSpider

93906.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,5-DIETHYL-3,4-DIPHENYLCYCLOPENTA-2,4-DIEN-1-ONE

Structure

Physicochemical Descriptors

Cross References