EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	19F7OO1LXR
EPA CompTox	DTXSID9061207

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

19F7OO1LXR

EPA CompTox

DTXSID9061207


InChI Key	QYXHDJJYVDLECA-UHFFFAOYSA-N
Smiles	O=C1C=C(C(=O)C=C1c1ccccc1)c1ccccc1
InChI	InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H

InChI Key

QYXHDJJYVDLECA-UHFFFAOYSA-N

Smiles

O=C1C=C(C(=O)C=C1c1ccccc1)c1ccccc1

InChI

InChI=1S/C18H12O2/c19-17-12-16(14-9-5-2-6-10-14)18(20)11-15(17)13-7-3-1-4-8-13/h1-12H

Property Name	Value
Molecular Formula	C18H12O2
Molecular Weight	260.08
AlogP	3.31
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	34.14
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H12O2

Molecular Weight

260.08

AlogP

3.31

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

34.14

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	844-51-9
NORMAN SUSDAT
FDA SRS	19F7OO1LXR
PubChem	70055
ChemSpider	63244.0

Resources

Reference

CAS NUMBER

844-51-9

NORMAN SUSDAT

FDA SRS

19F7OO1LXR

PubChem

70055

ChemSpider

63244.0

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-CYCLOHEXADIENE-1,4-DIONE, 2,5-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References