EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9021687

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9021687


InChI Key	VOFRQXZPJRQJIW-UHFFFAOYNA-N
Smiles	CC12OC1C(=O)CC(C)(C)C2=O
InChI	InChI=1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3/t6-,9-/m0/s1

InChI Key

VOFRQXZPJRQJIW-UHFFFAOYNA-N

Smiles

CC12OC1C(=O)CC(C)(C)C2=O

InChI

InChI=1S/C9H12O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6H,4H2,1-3H3/t6-,9-/m0/s1

Property Name	Value
Molecular Formula	C9H12O3
Molecular Weight	168.08
AlogP	0.71
Hydrogen Bond Acceptor	3.0
Polar Surface Area	46.67
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H12O3

Molecular Weight

168.08

AlogP

0.71

Hydrogen Bond Acceptor

3.0

Polar Surface Area

46.67

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	38284-11-6
NORMAN SUSDAT
ChemSpider	3078355.0

Resources

Reference

CAS NUMBER

38284-11-6

NORMAN SUSDAT

ChemSpider

3078355.0

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

1,3,3-TRIMETHYL-7-OXABICYCLO-[4.1.0]HEPTANE-2,5-DIONE

Structure

Physicochemical Descriptors

Cross References