EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80870263

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80870263


InChI Key	QMMQPXSGXXDYHG-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3
InChI	InChI=1S/C20H16O2/c21-20(18-9-5-2-6-10-18)22-19-13-11-17(12-14-19)15-16-7-3-1-4-8-16/h1-14H,15H2

InChI Key

QMMQPXSGXXDYHG-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C20H16O2/c21-20(18-9-5-2-6-10-18)22-19-13-11-17(12-14-19)15-16-7-3-1-4-8-16/h1-14H,15H2

Property Name	Value
Molecular Formula	C20H16O2
Molecular Weight	288.12
AlogP	4.5
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H16O2

Molecular Weight

288.12

AlogP

4.5

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	224031-70-3
NORMAN SUSDAT
PubChem	5105678
ChemSpider	13694751.0

Resources

Reference

CAS NUMBER

224031-70-3

NORMAN SUSDAT

PubChem

5105678

ChemSpider

13694751.0

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

1-SPIRO[4.5]DEC-7-EN-7-YL-4-PENTEN-1-ONE

Structure

Physicochemical Descriptors

Cross References