EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40189207

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40189207


InChI Key	BSRFZJMVFOPNKR-UHFFFAOYSA-N
Smiles	CC1=C(O)C(=O)CC(C)(C)C1=O
InChI	InChI=1S/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h11H,4H2,1-3H3

InChI Key

BSRFZJMVFOPNKR-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C9H12O3/c1-5-7(11)6(10)4-9(2,3)8(5)12/h11H,4H2,1-3H3

Property Name	Value
Molecular Formula	C9H12O3
Molecular Weight	168.08
AlogP	1.39
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	54.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H12O3

Molecular Weight

168.08

AlogP

1.39

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

54.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	35692-98-9
NORMAN SUSDAT
PubChem	37246
ChemSpider	34187.0

Resources

Reference

CAS NUMBER

35692-98-9

NORMAN SUSDAT

PubChem

37246

ChemSpider

34187.0

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-CYCLOHEXENE-1,4-DIONE, 2-HYDROXY-3,5,5-TRIMETHYL-

Structure

Physicochemical Descriptors

Cross References