EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2Y4CE24UYS
EPA CompTox	DTXSID10240253

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2Y4CE24UYS

EPA CompTox

DTXSID10240253


InChI Key	RUJFQPWLSZMPNC-UHFFFAOYSA-N
Smiles	CC(C)CC(=O)Oc1c(C)occc1=O
InChI	InChI=1S/C11H14O4/c1-7(2)6-10(13)15-11-8(3)14-5-4-9(11)12/h4-5,7H,6H2,1-3H3

InChI Key

RUJFQPWLSZMPNC-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)Oc1c(C)occc1=O

InChI

InChI=1S/C11H14O4/c1-7(2)6-10(13)15-11-8(3)14-5-4-9(11)12/h4-5,7H,6H2,1-3H3

Property Name	Value
Molecular Formula	C11H14O4
Molecular Weight	210.09
AlogP	1.9
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	56.51
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H14O4

Molecular Weight

210.09

AlogP

1.9

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

56.51

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	94021-97-3
NORMAN SUSDAT
FDA SRS	2Y4CE24UYS
PubChem	16205937
ChemSpider	2289548.0

Resources

Reference

CAS NUMBER

94021-97-3

NORMAN SUSDAT

FDA SRS

2Y4CE24UYS

PubChem

16205937

ChemSpider

2289548.0

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-4-OXO-4H-PYRAN-3-YL ISOVALERATE

Structure

Physicochemical Descriptors

Cross References