EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KNB6553J7R
EPA CompTox	DTXSID3059892

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KNB6553J7R

EPA CompTox

DTXSID3059892


InChI Key	RLQZIECDMISZHS-UHFFFAOYSA-N
Smiles	O=C1C=CC(=O)C(=C1)c1ccccc1
InChI	InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H

InChI Key

RLQZIECDMISZHS-UHFFFAOYSA-N

Smiles

O=C1C=CC(=O)C(=C1)c1ccccc1

InChI

InChI=1S/C12H8O2/c13-10-6-7-12(14)11(8-10)9-4-2-1-3-5-9/h1-8H

Property Name	Value
Molecular Formula	C12H8O2
Molecular Weight	184.05
AlogP	1.78
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	34.14
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H8O2

Molecular Weight

184.05

AlogP

1.78

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

34.14

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	363-03-1
NORMAN SUSDAT
FDA SRS	KNB6553J7R
PubChem	9688
ChemSpider	9307.0

Resources

Reference

CAS NUMBER

363-03-1

NORMAN SUSDAT

FDA SRS

KNB6553J7R

PubChem

9688

ChemSpider

9307.0

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-PHENYL-

Structure

Physicochemical Descriptors

Cross References