EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72WY3KLB5R
EPA CompTox	DTXSID9021685

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72WY3KLB5R

EPA CompTox

DTXSID9021685


InChI Key	AYJXHIDNNLJQDT-UHFFFAOYSA-N
Smiles	O=C(C(=CC(=O)C1)C)C1(C)C
InChI	InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

InChI Key

AYJXHIDNNLJQDT-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

Property Name	Value
Molecular Formula	C9H12O2
Molecular Weight	152.08
AlogP	1.5
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H12O2

Molecular Weight

152.08

AlogP

1.5

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	1125-21-9
NORMAN SUSDAT
FDA SRS	72WY3KLB5R
PubChem	62374
ChemSpider	56162.0

Resources

Reference

CAS NUMBER

1125-21-9

NORMAN SUSDAT

FDA SRS

72WY3KLB5R

PubChem

62374

ChemSpider

56162.0

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

2,6,6-TRIMETHYL-2-CYCLOHEXENE-1,4-DIONE

Structure

Physicochemical Descriptors

Cross References