EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O60IE26NUF
EPA CompTox	DTXSID9060079

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O60IE26NUF

EPA CompTox

DTXSID9060079


InChI Key	KEQHJBNSCLWCAE-UHFFFAOYSA-N
Smiles	CC(C)C1=CC(=O)C(=CC1=O)C
InChI	InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

InChI Key

KEQHJBNSCLWCAE-UHFFFAOYSA-N

Smiles

CC(C)C1=CC(=O)C(=CC1=O)C

InChI

InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

Property Name	Value
Molecular Formula	C10H12O2
Molecular Weight	164.08
AlogP	1.67
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	34.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H12O2

Molecular Weight

164.08

AlogP

1.67

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

34.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	490-91-5
NORMAN SUSDAT
FDA SRS	O60IE26NUF
PubChem	10281
ChemSpider	9861.0

Resources

Reference

CAS NUMBER

490-91-5

NORMAN SUSDAT

FDA SRS

O60IE26NUF

PubChem

10281

ChemSpider

9861.0

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...

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Last update: Monday, 3 November 2025

2,5-CYCLOHEXADIENE-1,4-DIONE, 2-METHYL-5-(1-METHYLETHYL)-

Structure

Physicochemical Descriptors

Cross References