EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RT4AQ22KS4
EPA CompTox	DTXSID4044745

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RT4AQ22KS4

EPA CompTox

DTXSID4044745


InChI Key	RGCDVHNITQEYPO-UHFFFAOYSA-N
Smiles	CC1(C)C(=O)C(C)(C)C1=O
InChI	InChI=1S/C8H12O2/c1-7(2)5(9)8(3,4)6(7)10/h1-4H3

InChI Key

RGCDVHNITQEYPO-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C8H12O2/c1-7(2)5(9)8(3,4)6(7)10/h1-4H3

Property Name	Value
Molecular Formula	C8H12O2
Molecular Weight	140.08
AlogP	1.19
Hydrogen Bond Acceptor	2.0
Polar Surface Area	34.14
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H12O2

Molecular Weight

140.08

AlogP

1.19

Hydrogen Bond Acceptor

2.0

Polar Surface Area

34.14

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	933-52-8
NORMAN SUSDAT
FDA SRS	RT4AQ22KS4
PubChem	13617
ChemSpider	13028.0

Resources

Reference

CAS NUMBER

933-52-8

NORMAN SUSDAT

FDA SRS

RT4AQ22KS4

PubChem

13617

ChemSpider

13028.0

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

2,2,4,4-TETRAMETHYLCYCLOBUTANE-1,3-DIONE

Structure

Physicochemical Descriptors

Cross References