EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O26GU14U9E
EPA CompTox	DTXSID5061320

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O26GU14U9E

EPA CompTox

DTXSID5061320


InChI Key	QIXDHVDGPXBRRD-UHFFFAOYSA-N
Smiles	CC1=CC(=O)C(=C(C)C1=O)C
InChI	InChI=1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3

InChI Key

QIXDHVDGPXBRRD-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H10O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4H,1-3H3

Property Name	Value
Molecular Formula	C9H10O2
Molecular Weight	150.07
AlogP	1.42
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H10O2

Molecular Weight

150.07

AlogP

1.42

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	935-92-2
NORMAN SUSDAT
FDA SRS	O26GU14U9E
PubChem	70291
ChemSpider	63474.0

Resources

Reference

CAS NUMBER

935-92-2

NORMAN SUSDAT

FDA SRS

O26GU14U9E

PubChem

70291

ChemSpider

63474.0

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, 2,3,5-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References