EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AQY4Q6ZUD4
EPA CompTox	DTXSID2071289

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AQY4Q6ZUD4

EPA CompTox

DTXSID2071289


InChI Key	SUJWBOKDKMEAOQ-UHFFFAOYSA-N
Smiles	CCCC(=O)OC1=C(C)CCC1=O
InChI	InChI=1S/C10H14O3/c1-3-4-9(12)13-10-7(2)5-6-8(10)11/h3-6H2,1-2H3

InChI Key

SUJWBOKDKMEAOQ-UHFFFAOYSA-N

Smiles

CCCC(=O)OC1=C(C)CCC1=O

InChI

InChI=1S/C10H14O3/c1-3-4-9(12)13-10-7(2)5-6-8(10)11/h3-6H2,1-2H3

Property Name	Value
Molecular Formula	C10H14O3
Molecular Weight	182.09
AlogP	1.97
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H14O3

Molecular Weight

182.09

AlogP

1.97

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	68227-51-0
NORMAN SUSDAT
FDA SRS	AQY4Q6ZUD4
PubChem	109828
ChemSpider	73273.0

Resources

Reference

CAS NUMBER

68227-51-0

NORMAN SUSDAT

FDA SRS

AQY4Q6ZUD4

PubChem

109828

ChemSpider

73273.0

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

2-METHYL-5-OXO-1-CYCLOPENTEN-1-YL BUTYRATE

Structure

Physicochemical Descriptors

Cross References